Crystallography Open Database

Information card for entry 1515147

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Structure parameters

Formula	C21 H15 Br N2 O2
Calculated formula	C21 H15 Br N2 O2
SMILES	O1C(=NN([C@@H](C1=O)c1ccc(Br)cc1)c1ccccc1)c1ccccc1
Title of publication	Catalytic asymmetric α-amination of carboxylic acids using isothioureas
Authors of publication	Morrill, Louis C.; Lebl, Tomas; Slawin, Alexandra M. Z.; Smith, Andrew D.
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	6
Pages of publication	2088
a	8.712 ± 0.002 Å
b	12.244 ± 0.003 Å
c	16.51 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1761.1 ± 0.7 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 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	0.0456
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.065
Weighted residual factors for all reflections included in the refinement	0.0682
Goodness-of-fit parameter for all reflections included in the refinement	0.966
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1515147.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515147.cif
110882	2014-04-20	cif/ Adding structures of 1515147 via cif-deposit CGI script.	1515147.cif