Crystallography Open Database

Information card for entry 1512372

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Structure parameters

Formula	C22 H16 Cl N O
Calculated formula	C22 H16 Cl N O
SMILES	Clc1ccc([C@H]2O[C@@H]3N(c4ccccc4C=C3)c3c2cccc3)cc1.Clc1ccc([C@@H]2O[C@H]3N(c4ccccc4C=C3)c3c2cccc3)cc1
Title of publication	Multicomponent reactions involving arynes, quinolines, and aldehydes.
Authors of publication	Bhunia, Anup; Porwal, Digvijay; Gonnade, Rajesh G.; Biju, Akkattu T.
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	17
Pages of publication	4620 - 4623
a	7.8897 ± 0.0009 Å
b	20.511 ± 0.003 Å
c	21.318 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3449.8 ± 0.8 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	0.093
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1324
Weighted residual factors for all reflections included in the refinement	0.1626
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1512372.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512372.cif
89143	2013-10-09	cif/ Adding structures of 1512372 via cif-deposit CGI script.	1512372.cif