Crystallography Open Database

Information card for entry 7218626

Preview

Coordinates	7218626.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H38 B O2 P
Calculated formula	C40 H38 B O2 P
SMILES	[P]([BH3])([C@H]([C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)(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	9.316 ± 0.0015 Å
b	14.835 ± 0.003 Å
c	12.035 ± 0.0019 Å
α	90°
β	102.299 ± 0.003°
γ	90°
Cell volume	1625.1 ± 0.5 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	0.0461
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.0954
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	7218626.cif
126086	2014-10-31	cif/ Adding structures of 7218620, 7218621, 7218622, 7218623, 7218624, 7218625, 7218626 via cif-deposit CGI script.	7218626.cif