Crystallography Open Database

Information card for entry 7112812

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Structure parameters

Formula	C23 H23 N O
Calculated formula	C23 H23 N O
SMILES	o1c(c2Cc3ccccc3N3C(c2c1c1ccccc1)CCCC3)C
Title of publication	Product-selectivity control by the nature of the catalyst: Lewis acid-catalyzed selective formation of ring-fused tetrahydroquinolines and tetrahydroazepines via intramolecular redox reaction.
Authors of publication	Zhou, Guanghua; Zhang, Junliang
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	35
Pages of publication	6593 - 6595
a	11.791 ± 0.0003 Å
b	16.6191 ± 0.0005 Å
c	8.9716 ± 0.0003 Å
α	90°
β	91.617 ± 0.001°
γ	90°
Cell volume	1757.34 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0458
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.1226
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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.	7112812.cif
180242	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 7/11/28.	7112812.cif
112103	2014-04-29	cif/ Adding structures of 7112811, 7112812 via cif-deposit CGI script.	7112812.cif