Crystallography Open Database

Information card for entry 8105856

Preview

Coordinates	8105856.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H54 N2 O3
Calculated formula	C29 H54 N2 O3
SMILES	O=C(N[C@@H]1CC[C@]2([C@@H]3CC[C@]4([C@@H](CC[C@@H]4[C@H]3CC[C@@H]2C1)[C@H](N(C)C)C)C)C)/C(=C/C)C.O.OC
Title of publication	Crystal structure of (E)-N-((3R,5S,10S, 13S,14S,17S)-17-((S)-1-(dimethylamino)ethyl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)-2-methylbut-2-enamide – water – methanol (1/1/1), C29H54N2O3
Authors of publication	Tan, Bo; Wu, Qi-Yun; Wu, Ji-Chun; Huo, Shao-Jie; He, Xi-Cheng; Du, Jiang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	4
Pages of publication	801 - 803
a	9.8091 ± 0.0011 Å
b	7.6661 ± 0.0008 Å
c	19.095 ± 0.002 Å
α	90°
β	93.171 ± 0.004°
γ	90°
Cell volume	1433.7 ± 0.3 Å³
Cell temperature	250 K
Ambient diffraction temperature	250 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1498
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1362
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
278121 (current)	2022-09-23	cif/ Adding structures of 8105856 via cif-deposit CGI script.	8105856.cif