Crystallography Open Database

Information card for entry 4030330

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Structure parameters

Formula	C21 H20 Cl N O3
Calculated formula	C21 H20 Cl N O3
SMILES	Clc1ccc(C2=Cc3ccccc3C(=O)OC2C(=O)NC(C)(C)C)cc1
Title of publication	Synthesis of 2,3-Dihydro-1H-2-benzazepin-1-ones and 3H-2-Benzoxepin-1-ones by Isocyanide-Based Multicomponent Reaction/Wittig Sequence Starting from Phosphonium Salt Precursors.
Authors of publication	Wang, Long; Ren, Zhi-Lin; Ding, Ming-Wu
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	80
Journal issue	1
Pages of publication	641
a	20.8235 ± 0.0004 Å
b	7.2405 ± 0.0001 Å
c	24.6478 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3716.21 ± 0.11 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0359
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.0913
Goodness-of-fit parameter for all reflections included in the refinement	1.119
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4030330.cif
178482	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/03.	4030330.cif
130742	2015-02-04	cif/ Updating files of 4030330 Original log message: Adding full bibliography for 4030330.cif.	4030330.cif
128668	2014-12-13	cif/ Adding structures of 4030330 via cif-deposit CGI script.	4030330.cif