Crystallography Open Database

Information card for entry 2108689

Preview

Coordinates	2108689.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H33 N O2
Calculated formula	C26 H33 N O2
SMILES	O([C@H]1CC[C@@]2([C@H]3CC[C@@]4(C(=CC[C@H]4[C@@H]3CC=C2C1)c1cccnc1)C)C)C(=O)C
Title of publication	Charge density analysis of abiraterone acetate
Authors of publication	Korlyukov, Alexander A.; Vologzhanina, Anna V.; Trzybinski, Damian; Malinska, Maura; Wozniak, Krzysztof
Journal of publication	Acta Crystallographica Section B
Year of publication	2020
Journal volume	76
Journal issue	6
a	7.4313 ± 0.0001 Å
b	9.6383 ± 0.0001 Å
c	29.8978 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2141.43 ± 0.04 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0598
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1246
Weighted residual factors for all reflections included in the refinement	0.1268
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
259106 (current)	2020-11-12	cif/ hkl/ Adding structures of 2108689, 2108690 via cif-deposit CGI script.	2108689.cif