Crystallography Open Database

Information card for entry 8105006

Preview

Coordinates	8105006.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H29 N O3
Calculated formula	C20 H29 N O3
SMILES	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C.O=C(N)C
Title of publication	The co-crystal structure of (17b)-estra-1,3,5(10)-triene-3,17diol – acetamide (1/1), a Z′ = 4 structure, C20H29NO3
Authors of publication	Gong, Xiao F.; Song, Tao; Ning, Li F.; Chen, Xiao F.; Xu, Juan; Li, Peng; Gou, Ying Z.; Wang, Hui P.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	235
Journal issue	1
Pages of publication	31 - 34
a	16.167 ± 0.003 Å
b	9.3424 ± 0.0019 Å
c	25.656 ± 0.005 Å
α	90°
β	108.27 ± 0.03°
γ	90°
Cell volume	3679.7 ± 1.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153.15 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	0.1104
Residual factor for significantly intense reflections	0.103
Weighted residual factors for significantly intense reflections	0.224
Weighted residual factors for all reflections included in the refinement	0.2296
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
274307 (current)	2022-04-04	cif/ Adding structures of 8105006 via cif-deposit CGI script.	8105006.cif