Crystallography Open Database

Information card for entry 1559081

Preview

Coordinates	1559081.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(25R)-5α-Spirostan-3β,5-diol
Formula	C27 H45 O4.5
Calculated formula	C27 H45 O4.5
SMILES	C1C[C@H](O)C[C@@]2(CC[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)O.O
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	11.3797 ± 0.001 Å
b	8.082 ± 0.0004 Å
c	28.058 ± 0.002 Å
α	90°
β	99.811 ± 0.006°
γ	90°
Cell volume	2542.8 ± 0.3 Å³
Cell temperature	295 ± 1 K
Ambient diffraction temperature	295 ± 1 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	0.1376
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0571
Weighted residual factors for all reflections included in the refinement	0.0698
Goodness-of-fit parameter for all reflections included in the refinement	0.602
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.	1559081.cif
256414	2020-09-15	cif/ Adding structures of 1559081, 1559082, 1559083, 1559084 via cif-deposit CGI script.	1559081.cif