Crystallography Open Database

Information card for entry 1512102

Preview

Structure parameters

Formula	C22 H20 N2 O3
Calculated formula	C22 H20 N2 O3
SMILES	o1c2cc(N(C)C)ccc2c2N=C(C(c2c1=O)(C)C(=O)C)c1ccccc1
Title of publication	Synthesis of coumarin/pyrrole-fused heterocycles and their photochemical and redox-switching properties.
Authors of publication	Lin, Chi-Hui; Yang, Ding-Yah
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	11
Pages of publication	2802 - 2805
a	8.3832 ± 0.0006 Å
b	10.2607 ± 0.0007 Å
c	11.7781 ± 0.0006 Å
α	88.316 ± 0.005°
β	82.179 ± 0.005°
γ	66.985 ± 0.007°
Cell volume	923.49 ± 0.11 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0806
Residual factor for significantly intense reflections	0.0661
Weighted residual factors for significantly intense reflections	0.1752
Weighted residual factors for all reflections included in the refinement	0.1875
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation probe	x-ray
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.	1512102.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.	1512102.cif
87232	2013-07-14	cif/ Adding structures of 1512102 via cif-deposit CGI script.	1512102.cif