Crystal structure of aristoserratine

The crystal structure of the alkaloid aristoserratine,* C20H24N2O, has been determined by single-crystal X-ray diffraction methods at 295 K, the structure being refined to a residual of 0.034 for 1107 independent 'observed' reflections. Crystals are monoclinic, P21, a 14.836(5), b 8.568(3), c 6.633(3) �, β 98.05(3)�, Z 2. The relative configuration is established and, by inference, by comparison of the circular dichroism spectrum with that of aristoteline, the absolute configuration is assigned.

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Vibrational circular dichroism and single crystal X-Ray diffraction analyses of [Ir(bzq)2(phen)]+ (bzq = benzo[h]quinoline; phen = 1,10-phenanthroline): absolute configuration and role of CH–π interaction in molecular packing

Dalton Transactions ◽

10.1039/c7dt00606c ◽

2017 ◽

Vol 46 (13) ◽

pp. 4397-4402 ◽

Cited By ~ 11

Author(s):

Kazuyoshi Takimoto ◽

Yutaka Watanabe ◽

Shigeki Mori ◽

Hisako Sato

Keyword(s):

Circular Dichroism ◽

Single Crystal ◽

Absolute Configuration ◽

Molecular Packing ◽

Vibrational Circular Dichroism ◽

X Ray Diffraction ◽

X Ray ◽

The Absolute ◽

Circular Dichroïsm

The absolute configuration of a cationic iridium(iii) complex was determined in solution and solid by vibrational circular dichroism and X-ray diffraction analyses.

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Absolute configuration of the antimalarial erythro-mefloquine – vibrational circular dichroism and X-ray diffraction studies of mefloquine and its thiourea derivative

RSC Advances ◽

10.1039/c6ra19367f ◽

2016 ◽

Vol 6 (85) ◽

pp. 81461-81465 ◽

Cited By ~ 4

Author(s):

M. Kohout ◽

J. Vandenbussche ◽

A. Roller ◽

J. Tůma ◽

J. Bogaerts ◽

...

Keyword(s):

Circular Dichroism ◽

Absolute Configuration ◽

Circular Dichroism Spectroscopy ◽

Vibrational Circular Dichroism ◽

X Ray Diffraction ◽

Thiourea Derivative ◽

X Ray ◽

The Absolute ◽

Circular Dichroïsm

The long-standing discussion of the absolute configuration of erythro-mefloquine is revisited, showcasing the strength of a combination of experimental and calculated vibrational circular dichroism spectroscopy.

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(1S,7S)-7-Methyl-6,9-diazatricyclo[6,3,0,01,6]tridecane-5,10-dione, a tricyclic spirodilactam containing non-planar amide groups: Synthesis, NMR, crystal structure, absolute configuration, electronic and vibrational circular dichroism

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19882447 ◽

1988 ◽

Vol 53 (11) ◽

pp. 2447-2472 ◽

Cited By ~ 7

Author(s):

Petr Maloň ◽

C. L. Barness ◽

Miloš Buděšínský ◽

Rina K. Dukor ◽

Dick Van der Helm ◽

...

Keyword(s):

Crystal Structure ◽

Circular Dichroism ◽

Absolute Configuration ◽

Optically Active ◽

Vibrational Circular Dichroism ◽

X Ray Diffraction ◽

X Ray ◽

Circular Dichroïsm ◽

C Nmr ◽

Active Precursor

The title spirocyclic dilactam (1S,7S)-7-methyl-6,9-diazatricyclo[6,3,0,01,6]tridecan-5,10-dione (I), a molecule designed to contain non-planar amide groups, has been synthesized from an optically active precursor of known absolute configuration. The relative and absolute configuration have been determined by X-ray diffraction. The conformation of the compound has been investigated by X-ray, 1H and 13C NMR, electronic and vibrational circular dichroism. The compound possesses moderately non-planar amide groups in the two rings of nonequal geometry. The electronic CD is dominated by inherent chirality of the amide chromophores. The dilactams I and II ((1S,6S)-6-methyl-5,8-diazatricyclo[6,3,0,01,5]undecan-4,9-dione – having five-membered rings) exhibit monosignate amide I VCD and strong VCD bands in the mid-ir region.

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Absolute configuration determination of theanti-head-to-head photocyclodimer of anthracene-2-carboxylic acid through cocrystallization withL-prolinol

Acta Crystallographica Section C Crystal Structure Communications ◽

10.1107/s0108270113028461 ◽

2013 ◽

Vol 69 (11) ◽

pp. 1411-1413 ◽

Cited By ~ 3

Author(s):

Yuko Kawanami ◽

Hidekazu Tanaka ◽

Jun-ichi Mizoguchi ◽

Nobuko Kanehisa ◽

Gaku Fukuhara ◽

...

Keyword(s):

Crystal Structure ◽

Circular Dichroism ◽

Carboxylic Acid ◽

Absolute Configuration ◽

Void Space ◽

Circular Dichroism Spectra ◽

The Absolute ◽

Circular Dichroïsm ◽

Hydrogen Bonded

The absolute configuration has been established of the enantiopureanti-head-to-head cyclodimer of anthracene-2-carboxylic acid (AC) cocrystallized with L-propinol and dichloromethane [systematic name: (S)-2-(hydroxymethyl)pyrrolidin-1-ium (5R,6S,11R,12S)-8-carboxy-5,6,11,12-tetrahydro-5,12:6,11-bis([1,2]benzeno)dibenzo[a,e][8]annulene-2-carboxylate dichloromethane monosolvate], C5H12NO+·C30H19O4−·CH2Cl2. In the crystal structure, the AC dimer interacts with L-prolinol through a nine-membered hydrogen-bonded ring [R22(9)], while the dichloromethane molecule is incorporated to fill the void space. The absolute configuration determined in this study verifies a recent assignment made by comparing theoreticalversusexperimental circular dichroism spectra.

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Crystal structure of (Z)-Cembr-4-ene-15,19,20-triol

Australian Journal of Chemistry ◽

10.1071/ch9772723 ◽

1977 ◽

Vol 30 (12) ◽

pp. 2723 ◽

Cited By ~ 4

Author(s):

EN Maslen ◽

CL Raston ◽

AH White

Keyword(s):

Crystal Structure ◽

Double Bond ◽

Single Crystal ◽

Least Squares ◽

Structure Determination ◽

Title Compound ◽

X Ray Diffraction ◽

Relative Configuration ◽

Macrocyclic Ring ◽

X Ray

The crystal structure of the title compound, CZOH3803 [compound (1) in ref.'], has been determined by single-crystal X-ray diffraction at 295(1) K and refined by least squares to a residual of 0.045 for 954 'observed' reflections. Crystals are monoclinic, P2', a 9.281(2), b 17.798(6), c 6.417(1) A, B 93.81(3)", Z 2. The structure determination establishes the relative configuration of the chiral centres within the 14-membered macrocyclic ring and shows the double bond to have the unusual (Z) configuration.

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Preparation, Resolution, and Absorption and Circular Dichroism Spectra of [Co(en)n{NH2CH2CH2P(CH3)2}3−n]3+and the Related Complexes, and the Absolute Configuration of (+)589-fac-[Co{NH2CH2CH2P(CH3)2}3]3+Determined by X-Ray Analysis

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.54.2683 ◽

1981 ◽

Vol 54 (9) ◽

pp. 2683-2690 ◽

Cited By ~ 26

Author(s):

Isamu Kinoshita ◽

Kazuo Kashiwabara ◽

Junnosuke Fujita ◽

Keiji Matsumoto ◽

Shun’ichiro Ooi

Keyword(s):

Circular Dichroism ◽

Absolute Configuration ◽

Circular Dichroism Spectra ◽

X Ray ◽

The Absolute ◽

Circular Dichroïsm

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Crystal structure of 5-[(benzoyloxy)methyl]-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl benzoate

Acta Crystallographica Section E Crystallographic Communications ◽

10.1107/s2056989020007793 ◽

2020 ◽

Vol 76 (7) ◽

pp. 1096-1100

Author(s):

Theerachart Leepasert ◽

Patchreenart Saparpakorn ◽

Kittipong Chainok ◽

Tanwawan Duangthongyou

Keyword(s):

Crystal Structure ◽

Hydrogen Bonds ◽

Single Crystal ◽

Natural Product ◽

Dihedral Angle ◽

Absolute Configuration ◽

Hydroxyl Groups ◽

X Ray Diffraction ◽

X Ray ◽

Ring Form

The crystal structure of the natural product zeylenone, C21H18O7, was confirmed by single-crystal X-ray diffraction. The crystal structure has three chiral centers at positions C1, C5 and C6 of the cyclohexanone ring, but the absolute configuration could not be determined reliably. The methyl benzoate and benzoyloxy substituents at positions C1 and C5 of the cyclohexenone ring are on the same side of the ring with the dihedral angle between their mean planes being 16.25 (10)°. These rings are almost perpendicular to the cyclohexenone ring. The benzoate groups and two hydroxyl groups on the cyclohexenone ring form strong hydrogen bonds to consolidate the crystal structure. In addition, weak C—H...O hydrogen bonds also contribute to the packing of the structure.

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