Crystallography Open Database

Information card for entry 1543723

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Structure parameters

Formula	C23 H24 Br N O
Calculated formula	C23 H24 Br N O
SMILES	Brc1ccc(C2=C3C(C(=O)N(c4c3cccc4)C)(CC(C2)(C)C)C)cc1
Title of publication	Intermolecular Oxidative Decarbonylative [2+2+2] Carbocyclization of N-(2-Ethynylaryl)acrylamides with Tertiary Alkyl Aldehydes involving C(sp3)-H Functionalization
Authors of publication	Li, Yang; Pan, Gao-Hui; Hu, Ming; Liu, Bang; Song, Ren-Jie; Li, Jin-Heng
Journal of publication	Chem. Sci.
Year of publication	2016
a	11.8036 ± 0.0009 Å
b	21.3495 ± 0.0016 Å
c	7.9601 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2006 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0496
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0656
Weighted residual factors for all reflections included in the refinement	0.0707
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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.	1543723.cif
184594	2016-07-22	cif/ Adding structures of 1543723 via cif-deposit CGI script.	1543723.cif