Crystallography Open Database

Information card for entry 1544171

Preview

Coordinates	1544171.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18.5 H25 Cl O2
Calculated formula	C18 H24 O2
SMILES	O[C@H]1CC[C@H]2C[C@H]3Cc4cc(O)ccc4C[C@H]3C[C@]12C
Title of publication	Structure-activity studies of non-steroid analogues structurally-related to neuroprotective estrogens.
Authors of publication	Qian, Mingxing; Engler-Chiurazzi, Elizabeth B; Lewis, Sara E.; Rath, Nigam P.; Simpkins, James W.; Covey, Douglas F.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	41
Pages of publication	9790 - 9805
a	7.659 ± 0.0004 Å
b	20.714 ± 0.001 Å
c	10.7415 ± 0.0006 Å
α	90°
β	92.162 ± 0.003°
γ	90°
Cell volume	1702.91 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0677
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1544171.cif
188283	2016-11-08	cif/ Updating files of 1544171, 1544172, 1544173, 1544174 Original log message: Adding full bibliography for 1544171--1544174.cif.	1544171.cif
186669	2016-09-21	cif/ Adding structures of 1544171, 1544172, 1544173, 1544174 via cif-deposit CGI script.	1544171.cif