Crystallography Open Database

Information card for entry 7218625

Preview

Coordinates	7218625.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H32 B O P
Calculated formula	C22 H32 B O P
SMILES	[BH3][P]([C@H]1[C@](CC[C@@H](C1)C(C)C)(C)O)(c1ccccc1)c1ccccc1
Title of publication	Ring-opening of Enantiomerically Pure Oxa-containing Heterocycles with Phosphorus Nucleophiles
Authors of publication	Vidal-Ferran, Anton; Fernández-Pérez, Héctor; Etayo, Pablo; Núñez-Rico, José Luis; Bugga, Balakrishna
Journal of publication	RSC Adv.
Year of publication	2014
a	10.2789 ± 0.0007 Å
b	12.6688 ± 0.0007 Å
c	16.3394 ± 0.0012 Å
α	90°
β	101.241 ± 0.003°
γ	90°
Cell volume	2086.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0693
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.127
Weighted residual factors for all reflections included in the refinement	0.1382
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
182221 (current)	2016-04-20	cif/7 Fixing Z values and formulae	7218625.cif
180517	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/86.	7218625.cif
126086	2014-10-31	cif/ Adding structures of 7218620, 7218621, 7218622, 7218623, 7218624, 7218625, 7218626 via cif-deposit CGI script.	7218625.cif