Crystallography Open Database

Information card for entry 1513250

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Structure parameters

Formula	C13 H12 N2 O
Calculated formula	C13 H12 N2 O
SMILES	n1c(ccc2c3ccc(cc3[nH]c12)OC)C
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	9.9779 ± 0.0007 Å
b	5.7825 ± 0.0003 Å
c	18.2629 ± 0.0015 Å
α	90°
β	101.762 ± 0.008°
γ	90°
Cell volume	1031.59 ± 0.13 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0382
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.089
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	1513250.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.	1513250.cif
92147	2014-01-12	cif/ Adding structures of 1513248, 1513249, 1513250 via cif-deposit CGI script.	1513250.cif