Crystallography Open Database

Information card for entry 1548359

Preview

Coordinates	1548359.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-methoxyestradiol
Chemical name	17beta-2-methoxyestra-1,3,5(10)-triene-3,17-diol
Formula	C19 H26 O3
Calculated formula	C19 H26 O3
SMILES	c1c(c(cc2CC[C@@H]3[C@@H](c12)CC[C@]1([C@H]3CC[C@@H]1O)C)O)OC
Title of publication	Thermal, X-ray Structural, and Dissolution Characteristics of Solid Forms Derived from the Anticancer Agents 2-Methoxyestradiol and 2-Methoxyestradiol-3,17-O,O-Bis-Sulfamate
Authors of publication	Mino R. Caira; Susan A. Bourne; Halima Samsodien
Journal of publication	Journal of Pharmaceutical Sciences
Year of publication	2015
Journal volume	104
Pages of publication	3418 - 3425
a	6.254 ± 0.0002 Å
b	11.2919 ± 0.0003 Å
c	11.5524 ± 0.0004 Å
α	90°
β	97.355 ± 0.001°
γ	90°
Cell volume	809.11 ± 0.04 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0523
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0776
Weighted residual factors for all reflections included in the refinement	0.0842
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
203871 (current)	2017-12-01	cif/ Adding structures of 1548359 via cif-deposit CGI script.	1548359.cif