Crystallography Open Database

Information card for entry 1548360

Preview

Coordinates	1548360.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	none
Chemical name	2-methoxyestradiol-3,17-O,O-bis-sulfamate hemihydrate
Formula	C19 H29 N2 O7.5 S2
Calculated formula	C19 H28 N2 O7.5 S2
SMILES	S(=O)(=O)(O[C@@H]1[C@]2(CC[C@H]3[C@@H](CCc4cc(OS(=O)(=O)N)c(OC)cc34)[C@@H]2CC1)C)N.O
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	9.499 ± 0.0013 Å
b	10.5848 ± 0.0015 Å
c	43.643 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	4388.1 ± 1.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0698
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.1278
Weighted residual factors for all reflections included in the refinement	0.1307
Goodness-of-fit parameter for all reflections included in the refinement	1.18
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
216710 (current)	2019-07-03	Fixing Z values and formulae	1548360.cif
203872	2017-12-01	cif/ Adding structures of 1548360 via cif-deposit CGI script.	1548360.cif