Crystallography Open Database

Information card for entry 8107426

Preview

Coordinates	8107426.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(3a7<i>R</i>,13b<i>R</i>)-3-((1<i>R</i>)-1-hydroxy-1-(5-methyl-6- oxo-3,6-dihydro-2H-pyran-2-yl)ethyl)-3a,11,11,13b-tetramethyl-2,3, 3a,4,5,11,11a,12,13,13b-decahydroindeno[5',4':4,5] cyclohepta[1,2-<i>c</i>]oxepin-9(1<i>H</i>)-one
Formula	C30 H40 O5
Calculated formula	C30 H40 O5
SMILES	C1=CC(=O)OC([C@@H]2CCC3=C(CC[C@]4([C@]3(CC[C@@H]4[C@](C)([C@H]3CC=C(C(=O)O3)C)O)C)C)C=C12)(C)C
Title of publication	Crystal structure of (3a7R,13bR)-3-((1R)-1-hydroxy-1-(5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl)-3a,11,11,13b-tetramethyl-2,3,3a,4,5,11,11a,12,13,13b-decahydroindeno[5′,4′:4,5] cyclohepta[1,2-c]oxepin-9(1H)-one, C30H40O5
Authors of publication	Ye, Jiang-Hai; Chen, Ren-Song; Xu, Chuan-Yan; Zou, Juan; Zhang, Jing-Jie
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	2
Pages of publication	313 - 315
a	6.5012 ± 0.0003 Å
b	15.3297 ± 0.0007 Å
c	26.8138 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2672.3 ± 0.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 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	0.0881
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1201
Weighted residual factors for all reflections included in the refinement	0.1355
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
284751 (current)	2023-07-03	cif/ Adding structures of 8107426 via cif-deposit CGI script.	8107426.cif