Crystallography Open Database

Information card for entry 4031923

4031922 << 4031923 >> 4031924

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Structure parameters

Formula	C22 H15 Cl O
Calculated formula	C22 H15 Cl O
SMILES	O1C(=C(c2ccccc2)C=Cc2c1cccc2)c1ccc(cc1)Cl
Title of publication	Base-Promoted Formal [4 + 3] Annulation between 2-Fluorophenylacetylenes and Ketones: A Route to Benzoxepines.
Authors of publication	Ouyang, Lu; Qi, Chaorong; He, Haitao; Peng, Youbin; Xiong, Wenfang; Ren, Yanwei; Jiang, Huanfeng
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	3
Pages of publication	912 - 919
a	17.355 ± 0.004 Å
b	9.4432 ± 0.0019 Å
c	20.162 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3304.3 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.11
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1337
Weighted residual factors for all reflections included in the refinement	0.1638
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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
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.	4031923.cif
177260	2016-03-04	cif/ Adding structures of 4031923 via cif-deposit CGI script.	4031923.cif