Crystallography Open Database

Information card for entry 7220496

7220495 << 7220496 >> 7220497

Preview

Coordinates	7220496.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H38 O3
Calculated formula	C27 H38 O3
SMILES	O(C(=O)CCCCCC)[C@]1(C#C)[C@@]2([C@H]([C@H]3[C@@H]([C@@H]4C(=CC(=O)CC4)CC3)CC2)CC1)C
Title of publication	Insights into the fatty acid ester norethisterone enanthate binding to human albumin: fluorescence, circular dichroism, and docking investigations
Authors of publication	Wang, Qing; Ma, Xiangling; He, Jiawei; Li, Yuanzhi; Li, Hui
Journal of publication	RSC Adv.
Year of publication	2015
Journal volume	5
Journal issue	55
Pages of publication	44696
a	6.09236 ± 0.00014 Å
b	12.7347 ± 0.0003 Å
c	30.1234 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2337.11 ± 0.1 Å³
Cell temperature	110.01 ± 0.16 K
Ambient diffraction temperature	110.01 ± 0.16 K
Number of distinct elements	3
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	0.0569
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1376
Weighted residual factors for all reflections included in the refinement	0.1404
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
136945 (current)	2015-05-19	cif/ Adding structures of 7220496 via cif-deposit CGI script.	7220496.cif