Crystallography Open Database

Information card for entry 7244506

Preview

Coordinates	7244506.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H32 Cl2 O2
Calculated formula	C28 H32 Cl2 O2
SMILES	Clc1c([C@H]2[C@@H]3C[C@H]4[C@@H]5CCC6=CC(=O)CC[C@@]6([C@H]5CC[C@@]4([C@@H]3C(=O)C2)C)C)ccc(Cl)c1
Title of publication	Synthesis and crystal structures of D-annulated pentacyclic steroids: looking within and beyond AR signalling in prostate cancer
Authors of publication	Vorontsova, Svetlana K.; Zavarzin, Igor V.; Shirinian, Valerii Z.; Bozhenko, Eugene I.; Andreeva, Olga E.; Sorokin, Danila V.; Scherbakov, Alexander M.; Minyaev, Mikhail E.
Journal of publication	CrystEngComm
Year of publication	2022
Journal volume	24
Journal issue	11
Pages of publication	2089 - 2099
a	7.5823 ± 0.0002 Å
b	12.3043 ± 0.0004 Å
c	24.7321 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2307.38 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0471
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0891
Weighted residual factors for all reflections included in the refinement	0.0949
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
274973 (current)	2022-05-05	cif/ Updating files of 7244501, 7244502, 7244503, 7244504, 7244505, 7244506, 7244507, 7244508, 7244509, 7244510, 7244511, 7244512 Original log message: Adding full bibliography for 7244501--7244512.cif.	7244506.cif
273147	2022-02-25	cif/ Adding structures of 7244501, 7244502, 7244503, 7244504, 7244505, 7244506, 7244507, 7244508, 7244509, 7244510, 7244511, 7244512 via cif-deposit CGI script.	7244506.cif