Crystallography Open Database

Information card for entry 4123798

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Structure parameters

Formula	C23 H20 Br N
Calculated formula	C23 H20 Br N
SMILES	Brc1ccc(C#C[C@@H](N2CCCC2)c2cc3ccccc3cc2)cc1
Title of publication	Enantioselective a(3) reactions of secondary amines with a cu(i)/acid-thiourea catalyst combination.
Authors of publication	Zhao, Chenfei; Seidel, Daniel
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	14
Pages of publication	4650 - 4653
a	7.4715 ± 0.0006 Å
b	5.8406 ± 0.0005 Å
c	20.5248 ± 0.0017 Å
α	90°
β	95.799 ± 0.003°
γ	90°
Cell volume	891.08 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0928
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for significantly intense reflections	0.1273
Weighted residual factors for all reflections included in the refinement	0.1383
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	4123798.cif
137998	2015-06-04	cif/ Adding structures of 4123798 via cif-deposit CGI script.	4123798.cif