Crystallography Open Database

Information card for entry 4027321

Preview

Coordinates	4027321.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H26 B O2 P
Calculated formula	C27 H26 B O2 P
SMILES	c1(ccccc1)[P@@]1(c2ccccc2c2cccc(c12)[C@@H](c1ccccc1)OCOC)[BH3]
Title of publication	Stereoselective Synthesis of P-Chirogenic Dibenzophosphole-Boranes via Aryne Intermediates
Authors of publication	Vincent Diemer; Anaïs Berthelot; Jérôme Bayardon; Sylvain Jugé; Frédéric R. Leroux; Françoise Colobert
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6117 - 6127
a	9.555 ± 0.0004 Å
b	9.2222 ± 0.0004 Å
c	13.7263 ± 0.0005 Å
α	90°
β	107.389 ± 0.001°
γ	90°
Cell volume	1154.26 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0323
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.078
Weighted residual factors for all reflections included in the refinement	0.0866
Goodness-of-fit parameter for all reflections included in the refinement	1.127
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
178452 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/73.	4027321.cif
81397	2013-04-15	cif/ Adding structures of 4027321 via cif-deposit CGI script.	4027321.cif