Crystallography Open Database

Information card for entry 7224947

Preview

Coordinates	7224947.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Estradiol
Formula	C20 H31 N O3
Calculated formula	C20 H31 N O3
SMILES	O.Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C.N1CCNCC1
Title of publication	Solid-state characterization of 17β-estradiol co-crystals presenting improved dissolution and bioavailability
Authors of publication	Wang, Jian-Rong; Wang, Xiaojuan; Yang, Yong; Chen, Xiaoyan; Mei, Xuefeng
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	19
Pages of publication	3498
a	7.3931 ± 0.0007 Å
b	9.2277 ± 0.0008 Å
c	14.7018 ± 0.0013 Å
α	98.038 ± 0.006°
β	97.853 ± 0.006°
γ	110.152 ± 0.005°
Cell volume	913.71 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 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	0.0896
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.1041
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
194155 (current)	2017-03-10	cif/7 Fixing some Z values and formulae.	7224947.cif
185296	2016-08-07	cif/ Updating files of 7224946, 7224947 Original log message: Adding full bibliography for 7224946--7224947.cif.	7224947.cif
182199	2016-04-19	cif/ Adding structures of 7224946, 7224947 via cif-deposit CGI script.	7224947.cif