Crystallography Open Database

Information card for entry 7220187

7220186 << 7220187 >> 7220188

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Structure parameters

Formula	C22 H21 N O3
Calculated formula	C22 H21 N O3
SMILES	o1c2c(c(cc1=O)[C@H]1Nc3c([C@@H]4OCCC[C@H]14)cccc3)ccc(c2)C.o1c2c(c(cc1=O)[C@@H]1Nc3c([C@H]4OCCC[C@@H]14)cccc3)ccc(c2)C
Title of publication	Regiospecific Inverse Electron Demand Diels-Alder reactions of 7-methylcoumarin-4-azadienes
Authors of publication	Sanap, Kailas Khandu; Samant, Shriniwas
Journal of publication	RSC Adv.
Year of publication	2015
a	7.7529 ± 0.0004 Å
b	11.279 ± 0.0007 Å
c	11.7563 ± 0.0011 Å
α	117.232 ± 0.003°
β	98.475 ± 0.003°
γ	101.301 ± 0.002°
Cell volume	862.6 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.079
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1483
Weighted residual factors for all reflections included in the refinement	0.1764
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7220187.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7220187.cif
135751	2015-05-08	cif/ Adding structures of 7220186, 7220187 via cif-deposit CGI script.	7220187.cif