Crystallography Open Database

Information card for entry 1512103

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Structure parameters

Formula	C25 H20 N2 O3
Calculated formula	C25 H20 N2 O3
SMILES	o1c2cc(N(C)C)ccc2c2N=C(C(O)(c2c1=O)c1ccccc1)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	18.1208 ± 0.0008 Å
b	7.9048 ± 0.0004 Å
c	27.8786 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	3993.4 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0683
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.1238
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	1512103.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.	1512103.cif
87233	2013-07-14	cif/ Adding structures of 1512103 via cif-deposit CGI script.	1512103.cif