Crystallography Open Database

Information card for entry 7153875

Preview

Coordinates	7153875.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3β‒hydroxy‒16β‒(4‒phenyl‒1<i>H</i>‒1,2,3‒triazol‒1‒yl)‒ 17α‒hydroxy‒17β‒methyl‒D‒homoandrost‒5‒en‒17a‒one
Formula	C29 H37 N3 O3
Calculated formula	C29 H37 N3 O3
SMILES	[C@H]1(O)CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)[C@](C)(O)[C@H](C[C@H]4[C@@H]3CC=C2C1)n1nnc(c1)c1ccccc1
Title of publication	Synthesis of novel 1,2,3-triazolyl derivatives of pregnane, androstane and d-homoandrostane. Tandem "click" reaction/Cu-catalyzed d-homo rearrangement.
Authors of publication	Kotovshchikov, Yury N.; Latyshev, Gennadij V.; Lukashev, Nikolay V.; Beletskaya, Irina P.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	22
Pages of publication	3707 - 3720
a	5.9134 ± 0.0001 Å
b	19.9075 ± 0.0004 Å
c	23.6392 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2782.83 ± 0.09 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 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	0.0835
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1158
Goodness-of-fit parameter for all reflections included in the refinement	0.869
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180324 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/38.	7153875.cif
116101	2014-06-07	cif/ Adding structures of 7153875 via cif-deposit CGI script.	7153875.cif