Crystallography Open Database

Information card for entry 8107437

Preview

Coordinates	8107437.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,2,3,5,13-pentamethoxy-6,7-dimethyl-1,2,3,4, 4a,5,6,7,8,13b-decahydrobenzo[3',4'] cycloocta[1',2':4,5]benzo[1,2-<i>d</i>][1,3]dioxole
Formula	C24 H30 O7
Calculated formula	C24 H30 O7
SMILES	c1(c(c(cc2[C@@H]([C@H]([C@H](Cc3cc4c(c(c3c12)OC)OCO4)C)C)OC)OC)OC)OC
Title of publication	Crystal structure of 1,2,3,5,13-pentamethoxy-6,7-dimethyl-1,2,3,4,4a,5,6,7,8,13b-decahydrobenzo[3′,4′]cycloocta[1′,2′:4,5]benzo[1,2-d][1,3]dioxole, C24H30O7
Authors of publication	Chen, Ren-Song; Ye, Jiang-Hai; Luo, Yu-Ling; 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	349 - 351
a	11.4194 ± 0.0005 Å
b	13.4657 ± 0.0006 Å
c	14.7549 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2268.86 ± 0.18 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	0.1295
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1014
Weighted residual factors for all reflections included in the refinement	0.1239
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
285034 (current)	2023-07-06	cif/ Adding structures of 8107437 via cif-deposit CGI script.	8107437.cif