Crystallography Open Database

Information card for entry 7238950

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Structure parameters

Formula	C14 H16 N2 O
Calculated formula	C14 H16 N2 O
Title of publication	Condensation of cyclohexanediones with pyrrole under acidic conditions: unusual products and interesting structural features
Authors of publication	Mahanta, Sanjeev P.; Panda, Pradeepta K.
Journal of publication	RSC Adv.
Year of publication	2013
Journal volume	3
Journal issue	18
Pages of publication	6614
a	12.9488 ± 0.0007 Å
b	14.6721 ± 0.0012 Å
c	25.565 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4857 ± 0.6 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	0.2501
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.0597
Weighted residual factors for all reflections included in the refinement	0.0834
Goodness-of-fit parameter for all reflections included in the refinement	0.709
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
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7238950.cif
244475	2019-11-28	cif/ Adding structures of 7238948, 7238949, 7238950, 7238951, 7238952, 7238953, 7238954 via cif-deposit CGI script.	7238950.cif