Crystallography Open Database

Information card for entry 7112742

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Structure parameters

Formula	C23 H13 Br N2 O
Calculated formula	C23 H13 Br N2 O
SMILES	c1(ccc(cc1)c1c(c2ccccc2)nnc2c1C(=O)c1c2cccc1)Br
Title of publication	Direct beta-acylation of 2-arylidene-1,3-indandiones with acyl chlorides catalyzed by organophosphanes
Authors of publication	Chia-Jui Lee; Chia-Ning Sheu; Cheng-Che Tsai; Zong-Ze Wu; Wenwei Lin
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	5304
a	10.1664 ± 0.0009 Å
b	11.6963 ± 0.0011 Å
c	17.6206 ± 0.0015 Å
α	92.092 ± 0.002°
β	106.72 ± 0.002°
γ	114.912 ± 0.002°
Cell volume	1789.7 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0683
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.1379
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112742.cif
180241	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/27.	7112742.cif
112057	2014-04-29	cif/ Adding structures of 7112737, 7112738, 7112739, 7112740, 7112741, 7112742, 7112743 via cif-deposit CGI script.	7112742.cif