Crystallography Open Database

Information card for entry 7214119

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Structure parameters

Formula	C21 H16 N2 O
Calculated formula	C21 H16 N2 O
SMILES	O1C(=C([C@@H](c2c3ccccc3ccc12)c1ccc(C)cc1)C#N)N
Title of publication	Heterogeneous ditopic ZnFe2O4 catalyzed synthesis of 4H-pyrans: further conversion to 1,4-DHPs and report of functional group interconversion from amide to ester
Authors of publication	Das, Paramita; Dutta, Arghya; Bhaumik, Asim; Mukhopadhyay, Chhanda
Journal of publication	Green Chemistry
Year of publication	2014
Journal volume	16
Journal issue	3
Pages of publication	1426
a	10.0929 ± 0.0003 Å
b	6.337 ± 0.0002 Å
c	12.8314 ± 0.0004 Å
α	90°
β	100.192 ± 0.001°
γ	90°
Cell volume	807.73 ± 0.04 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0558
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1422
Weighted residual factors for all reflections included in the refinement	0.1582
Goodness-of-fit parameter for all reflections included in the refinement	0.785
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7214119.cif
180472	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/41.	7214119.cif
105579	2014-03-12	cif/ Adding structures of 7214118, 7214119, 7214120, 7214121 via cif-deposit CGI script.	7214119.cif