Crystallography Open Database

Information card for entry 4121540

Preview

Structure parameters

Formula	C34 H38 Br P
Calculated formula	C34 H38 Br P
SMILES	Brc1ccc(c2c(P(C3CCCCCC3)C3CCCCCC3)ccc3ccccc23)c2c1cccc2
Title of publication	Ligand-Controlled Asymmetric Arylation of Aliphatic α-Amino Anion Equivalents.
Authors of publication	Zhu, Ye; Buchwald, Stephen L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	12
Pages of publication	4500 - 4503
a	9.6818 ± 0.0008 Å
b	12.2527 ± 0.0011 Å
c	23.0758 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	2737.4 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0291
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.0693
Weighted residual factors for all reflections included in the refinement	0.0702
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4121540.cif
179017	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/15.	4121540.cif
108228	2014-03-29	cif/ Adding structures of 4121540 via cif-deposit CGI script.	4121540.cif