Crystallography Open Database

Information card for entry 1548358

Preview

Coordinates	1548358.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-methoxyestradiol chloroform solvate 1:2
Chemical name	17beta-2-methoxyestra-1,3,5(10)-triene-3,17-diol chloroform solvate 1:2'
Formula	C21 H28 Cl6 O3
Calculated formula	C21 H28 Cl6 O3
SMILES	c1c(c(cc2CC[C@@H]3[C@@H](c12)CC[C@]1([C@H]3CC[C@@H]1O)C)O)OC.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
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	6.315 ± 0.0002 Å
b	9.3352 ± 0.0003 Å
c	11.1622 ± 0.0005 Å
α	104.386 ± 0.002°
β	95.464 ± 0.002°
γ	107.774 ± 0.002°
Cell volume	596.44 ± 0.04 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.037
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0682
Weighted residual factors for all reflections included in the refinement	0.0715
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
208164 (current)	2018-06-07	cif/ Updating space group information in entries 1503793, 1514550, 1548358, 4100260, 7224350.	1548358.cif
203870	2017-12-01	cif/ Adding structures of 1548358 via cif-deposit CGI script.	1548358.cif