Crystallography Open Database

Information card for entry 4027281

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Structure parameters

Formula	C20 H21 B Br P
Calculated formula	C20 H21 B Br P
SMILES	c1(ccccc1)[P](c1ccccc1)(c1c(cc(c(c1)C)C)Br)[BH3]
Title of publication	Stereoselective Synthesis of o-Bromo (or Iodo)aryl P-Chirogenic Phosphines Based on Aryne Chemistry
Authors of publication	Jérôme Bayardon; Hugo Laureano; Vincent Diemer; Mathieu Dutartre; Utpal Das; Yoann Rousselin; Jean-Christophe Henry; Françoise Colobert; Frédéric R. Leroux; Sylvain Jugé
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	5759 - 5769
a	9.4694 ± 0.0002 Å
b	17.9407 ± 0.0004 Å
c	13.206 ± 0.0003 Å
α	90°
β	125.9 ± 0.02°
γ	90°
Cell volume	1817.4 ± 0.5 Å³
Cell temperature	115 ± 2 K
Ambient diffraction temperature	115 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0394
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0788
Weighted residual factors for all reflections included in the refinement	0.0831
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027281.cif
178451	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 4/02/72.	4027281.cif
81353	2013-04-15	cif/ Adding structures of 4027281 via cif-deposit CGI script.	4027281.cif