Crystallography Open Database

Information card for entry 1513248

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Structure parameters

Formula	C12 H12 N2 O
Calculated formula	C12 H12 N2 O
SMILES	[nH]1cc(c2ccccc12)/C=C/C=N\OC
Title of publication	A New Route to α-Carbolines Based on 6π-Electrocyclization of Indole-3-alkenyl Oximes.
Authors of publication	Markey, Sophie J.; Lewis, William; Moody, Christopher J.
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	24
Pages of publication	6306 - 6308
a	14.893 ± 0.015 Å
b	8.972 ± 0.009 Å
c	7.742 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	1034.5 ± 1.8 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0832
Residual factor for significantly intense reflections	0.0658
Weighted residual factors for significantly intense reflections	0.1673
Weighted residual factors for all reflections included in the refinement	0.1898
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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.	1513248.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.	1513248.cif
92147	2014-01-12	cif/ Adding structures of 1513248, 1513249, 1513250 via cif-deposit CGI script.	1513248.cif