Crystallography Open Database

Information card for entry 7224946

Preview

Coordinates	7224946.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Estradiol
Formula	C24 H30 N2 O3
Calculated formula	C24 H30 N2 O3
SMILES	O=C(N)c1ccncc1.Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
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	7.4337 ± 0.0001 Å
b	9.2677 ± 0.0001 Å
c	17.007 ± 0.0003 Å
α	74.3 ± 0.001°
β	79.907 ± 0.001°
γ	68.455 ± 0.001°
Cell volume	1045.37 ± 0.03 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	0.0419
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	7224946.cif
185296	2016-08-07	cif/ Updating files of 7224946, 7224947 Original log message: Adding full bibliography for 7224946--7224947.cif.	7224946.cif
182199	2016-04-19	cif/ Adding structures of 7224946, 7224947 via cif-deposit CGI script.	7224946.cif