Crystallography Open Database

Information card for entry 7218622

Preview

Coordinates	7218622.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H50 B O2 P
Calculated formula	C40 H50 B O2 P
SMILES	[BH3][P](C1CCCCC1)(C1CCCCC1)[C@H](c1ccccc1)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)O
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	9.6592 ± 0.0006 Å
b	12.9354 ± 0.0011 Å
c	14.2059 ± 0.0009 Å
α	90°
β	106.664 ± 0.002°
γ	90°
Cell volume	1700.4 ± 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	0.0575
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1408
Weighted residual factors for all reflections included in the refinement	0.1435
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
180517 (current)	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.	7218622.cif
126086	2014-10-31	cif/ Adding structures of 7218620, 7218621, 7218622, 7218623, 7218624, 7218625, 7218626 via cif-deposit CGI script.	7218622.cif