Crystallography Open Database

Information card for entry 7220186

7220185 << 7220186 >> 7220187

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Structure parameters

Formula	C22 H21 N O3
Calculated formula	C22 H21 N O3
SMILES	o1c(=O)cc([C@@H]2Nc3c([C@@H]4OCCC[C@H]24)cccc3)c2c1cc(cc2)C.o1c(=O)cc([C@H]2Nc3c([C@H]4OCCC[C@@H]24)cccc3)c2c1cc(cc2)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	9.34 ± 0.0003 Å
b	22.1653 ± 0.0008 Å
c	8.7044 ± 0.0003 Å
α	90°
β	105.549 ± 0.001°
γ	90°
Cell volume	1736.07 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0541
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.1217
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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.	7220186.cif
135751	2015-05-08	cif/ Adding structures of 7220186, 7220187 via cif-deposit CGI script.	7220186.cif