Crystallography Open Database

Information card for entry 1559084

Preview

Coordinates	1559084.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(25R)-5β-Spirostan-3β,6β-diol
Formula	C27 H44 O4
Calculated formula	C27 H44 O4
SMILES	C1C[C@H](O)C[C@H]2[C@H](O)C[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@@H]2O[C@@]3([C@H]([C@H]12)C)CC[C@H](CO3)C)C
Title of publication	trans-Hydroboration‒oxidation products in Δ5-steroids via a hydroboration-retro-hydroboration mechanism
Authors of publication	Hilario-Martínez, J. Ciciolil; Murillo, Fernando; García-Méndez, Jair; Dzib, Eugenia; Sandoval-Ramírez, Jesús; Muñoz-Hernández, Miguel Ángel; Bernès, Sylvain; Kürti, László; Duarte, Fernanda; Merino, Gabriel; Fernández-Herrera, María A.
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	47
Pages of publication	12764 - 12768
a	8.2099 ± 0.0002 Å
b	9.1989 ± 0.0003 Å
c	32.4182 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2448.29 ± 0.15 Å³
Cell temperature	295 ± 1 K
Ambient diffraction temperature	295 ± 1 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	0.0681
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0768
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections included in the refinement	0.863
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.56083 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
260727 (current)	2021-01-07	cif/ Updating files of 1559081, 1559082, 1559083, 1559084 Original log message: Adding full bibliography for 1559081--1559084.cif.	1559084.cif
256414	2020-09-15	cif/ Adding structures of 1559081, 1559082, 1559083, 1559084 via cif-deposit CGI script.	1559084.cif