Crystallography Open Database

Information card for entry 4134002

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Structure parameters

Formula	C20 H24 Br N O
Calculated formula	C20 H24 Br N O
SMILES	Brc1ccc([C@@H]2N(Cc3ccc(OC)cc3)CCC2(C)C)cc1
Title of publication	Diastereo- and Enantioselective Synthesis of Homoallylic Amines Bearing Quaternary Carbon Centers.
Authors of publication	Green, Jacob C.; Zanghi, Joseph M.; Meek, Simon J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	4
Pages of publication	1704 - 1709
a	5.8422 ± 0.0001 Å
b	9.8585 ± 0.0002 Å
c	31.3192 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1803.84 ± 0.06 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.0209
Residual factor for significantly intense reflections	0.0201
Weighted residual factors for all reflections	0.047
Weighted residual factors for significantly intense reflections	0.0467
Weighted residual factors for all reflections included in the refinement	0.047
Goodness-of-fit parameter for all reflections included in the refinement	1.0015
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4134002.cif
247526	2020-02-04	cif/ Updating files of 4134002 Original log message: Adding full bibliography for 4134002.cif.	4134002.cif
247139	2020-01-24	cif/ Adding structures of 4134002 via cif-deposit CGI script.	4134002.cif