Crystallography Open Database

Information card for entry 4032311

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Structure parameters

Formula	C17 H14 Br N5 O4
Calculated formula	C17 H14 Br N5 O4
SMILES	Brc1ccc(CC(=O)O[C@@H](n2nc(nn2)c2ccc(N(=O)=O)cc2)C)cc1
Title of publication	Development of a Chiral DMAP Catalyst for the Dynamic Kinetic Resolution of Azole Hemiaminals.
Authors of publication	Kinens, Artis; Sejejs, Marcis; Kamlet, Adam S.; Piotrowski, David W.; Vedejs, Edwin; Suna, Edgars
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	2
Pages of publication	869 - 886
a	13.5743 ± 0.0005 Å
b	7.6627 ± 0.0004 Å
c	18.0825 ± 0.0011 Å
α	90°
β	107.822 ± 0.0017°
γ	90°
Cell volume	1790.61 ± 0.16 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1263
Residual factor for significantly intense reflections	0.0797
Weighted residual factors for significantly intense reflections	0.1501
Weighted residual factors for all reflections included in the refinement	0.1697
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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