Crystallography Open Database

Information card for entry 7152446

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Structure parameters

Formula	C18 H13 Br F3 N O
Calculated formula	C18 H13 Br F3 N O
SMILES	Brc1ccc2N(C(=O)C(F)(F)F)[C@@H](C=CCc2c1)c1ccccc1
Title of publication	Enantioselective synthesis of 2,5-dihydrobenzo[b]azepine derivatives via iridium-catalyzed asymmetric allylic amination with 2-allylanilines and ring-closing-metathesis reaction.
Authors of publication	Ye, Ke-Yin; Dai, Li-Xin; You, Shu-Li
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	30
Pages of publication	5932 - 5939
a	8.2256 ± 0.0014 Å
b	11.0205 ± 0.0018 Å
c	18.212 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1650.9 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0382
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0719
Weighted residual factors for all reflections included in the refinement	0.0751
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7152446.cif
180310	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/24.	7152446.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152446.cif
64383	2012-08-12	cif/ Adding structures of 7152446 via cif-deposit CGI script.	7152446.cif