Crystallography Open Database

Information card for entry 8105889

Preview

Coordinates	8105889.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H34 O7
Calculated formula	C25 H34 O7
SMILES	O[C@H]1CC[C@]2([C@@](O)(C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2c1coc(=O)cc1)C)C=O.OC
Title of publication	Isolation and crystal structure of bufotalinin — methanol (1/1), C25H34O7
Authors of publication	Li, Guo-Qiang; Zhao, Yi-Ting; Xu, Qing-Peng; Tian, Hai-Yan; Guo, Peng-ran; Wu, Fu-wang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	5
Pages of publication	911 - 913
a	9.2473 ± 0.0001 Å
b	9.9061 ± 0.0002 Å
c	12.5907 ± 0.0002 Å
α	90°
β	101.264 ± 0.002°
γ	90°
Cell volume	1131.15 ± 0.03 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.1022
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278561 (current)	2022-10-13	cif/ Adding structures of 8105889 via cif-deposit CGI script.	8105889.cif