Crystallography Open Database

Information card for entry 4027079

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Structure parameters

Formula	C22 H14 Br N O2
Calculated formula	C22 H14 Br N O2
SMILES	BrC1=C(C23N(C1=O)Cc1c(C3=CC(=O)C=C2)cccc1)c1ccccc1
Title of publication	Intramolecularipso-Halocyclization of 4-(p-Unsubstituted-aryl)-1-alkynes Leading to Spiro[4,5]trienones: Scope, Application, and Mechanistic Investigations
Authors of publication	Bo-Xiao Tang; Yue-Hua Zhang; Ren-Jie Song; Dong-Jun Tang; Guo-Bo Deng; Zhi-Qiang Wang; Ye-Xiang Xie; Yuan-Zhi Xia; Jin-Heng Li
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2837 - 2849
a	6.7473 ± 0.0007 Å
b	9.6146 ± 0.001 Å
c	27.114 ± 0.003 Å
α	90°
β	95.106 ± 0.002°
γ	90°
Cell volume	1752 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0556
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.0882
Goodness-of-fit parameter for all reflections included in the refinement	0.91
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027079.cif
178449	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/70.	4027079.cif
81147	2013-04-14	cif/ Adding structures of 4027079 via cif-deposit CGI script.	4027079.cif