Crystal structure of 5-tert-butyl-13-bromo[2.2]metacyclophane-8-carboxylic acid methylester, C22H25BrO2

1996 ◽  
Vol 211 (5) ◽  
Author(s):  
M. Nieger ◽  
R. Güther ◽  
F. Vögtle
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Tert Butyl

scholarly journals Crystal structure of 2-(4-allyl-4-methyl-2-oxo-1,4-dihydro-2H-benzo[d]- [1,3]oxazin-6-yl)-5-cyano-pyrrole-1-carboxylic acid tert-butyl ester, C22H23N3O4

2014 ◽  
Vol 229 (2) ◽  
pp. 127-128 ◽  
Author(s):  
Chuanhong Zhang ◽  
Jianguo Lin ◽  
Gaochao Lv ◽  
Yang Cao ◽  
Shineng Luo
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Butyl Ester ◽  
Tert Butyl

Abstract C22H23N3O4, triclinic, P1¯ (no. 2), a = 6.992(3) Å, b = 8.159(4) Å, c = 18.778(8) Å, α = 92.118(7)°, β = 93.463(7)°, γ = 101.623(7)°, V = 1045.9 Å3, Z = 2, Rgt(F) = 0.0576, wRref(F2) = 0.1778, T = 296 K.

scholarly journals Crystal Structure of a Bioactive 4-Bromomethyl-biphenyl-2-carboxylic Acid tert-Butyl Ester

2006 ◽  
Vol 22 ◽  
pp. x179-x180
Author(s):  
S. NAVEEN ◽  
B. Prabhu SWAMY ◽  
S. Nanjunda SWAMY ◽  
Sridhar M. ANANDALWAR ◽  
J. Shashidhara PRASAD ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Butyl Ester ◽  
Tert Butyl

Crystal structure of tofacitinib dihydrogen citrate (Xeljanz®), (C16H21N6O)(H2C6H5O7)

2021 ◽  
pp. 1-8
Author(s):  
James A. Kaduk ◽  
Amy M. Gindhart ◽  
Thomas N. Blanton
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Powder Diffraction ◽  
Density Functional ◽  
Acid Group ◽  
Dimensional Network ◽  
Van Der Waals Contacts ◽  
Citrate Anion

The crystal structure of tofacitinib dihydrogen citrate (tofacitinib citrate) has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Tofacitinib dihydrogen citrate crystallizes in space group P212121 (#19) with a = 5.91113(1), b = 12.93131(3), c = 30.43499(7) Å, V = 2326.411(6) Å3, and Z = 4. The crystal structure consists of corrugated layers perpendicular to the c-axis. Within the layers, cation⋯anion and anion⋯anion hydrogen bonds link the fragments into a two-dimensional network parallel to the ab-plane. Between the layers, there are only van der Waals contacts. A terminal carboxylic acid group in the citrate anion forms a strong charge-assisted hydrogen bond to the ionized central carboxylate group. The other carboxylic acid acts as a donor to the carbonyl group of the cation. The citrate hydroxy group forms an intramolecular charge-assisted hydrogen bond to the ionized central carboxylate. Two protonated nitrogen atoms in the cation act as donors to the ionized central carboxylate of the anion. These hydrogen bonds form a ring with the graph set symbol R2,2(8). The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).

Synthesis and crystal structure of thermochroic 2,6-di-tert-butyl-4-dimethylamino-4-(2-hydroxyphenyl) cyclohexadien-2,5-one

1991 ◽  
Vol 40 (8) ◽  
pp. 1600-1604 ◽  
Author(s):  
S. M. Aldoshin ◽  
O. S. Filipenko ◽  
M. A. Novozhilova ◽  
L. O. Atovmyan ◽  
V. N. Komissarov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Synthesis And Crystal Structure ◽  
Tert Butyl
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