Crystallography Open Database

Information card for entry 1548612

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Structure parameters

Formula	C19 H17 Br N2 O2
Calculated formula	C19 H17 Br N2 O2
SMILES	Brc1ccc(C[C@H]2[C@@H](N3N(C(=O)CC3)C2=O)c2ccccc2)cc1
Title of publication	Oxidative Asymmetric [2 + 3] Annulation of Aldehydes with Azomethine Imines Enabled by N-Heterocyclic Carbene Catalysis.
Authors of publication	Yuan, Shiru; Luo, Yuchen; Peng, Jingyi; Miao, Maozhong; Xu, Jianfeng; Ren, Hongjun
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	22
Pages of publication	6100 - 6103
a	6.2066 ± 0.0005 Å
b	16.3879 ± 0.0014 Å
c	16.6057 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	1689 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 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	0.0705
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0777
Weighted residual factors for all reflections included in the refinement	0.0907
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1548612.cif
204779	2018-01-06	cif/ Adding structures of 1548612 via cif-deposit CGI script.	1548612.cif