Crystallography Open Database

Information card for entry 4032065

4032064 << 4032065 >> 4032066

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Structure parameters

Formula	C21 H16 N2 O4
Calculated formula	C21 H16 N2 O4
SMILES	o1c(c2c(c3ccccc3)noc2)c(C(=O)OCC)c(n1)c1ccccc1
Title of publication	Combined experimental and theoretical studies of regio- and stereoselectivity in reactions of β-isoxazolyl- and β-imidazolyl enamines with nitrile oxides
Authors of publication	Efimov, Ilya V.; Shafikov, Marsel Z.; Beliaev, Nikolai A.; Volkova, Natalia N.; Beryozkina, Tetyana V.; Dehaen, Wim; Fan, Zhijin; Grishko, Viktoria V.; Lubec, Gert; Slepukhin, Pavel A.; Bakulev, Vasiliy A.
Journal of publication	Beilstein Journal of Organic Chemistry
Year of publication	2016
Journal volume	12
Pages of publication	2390
a	8.9596 ± 0.0004 Å
b	12.5516 ± 0.0003 Å
c	15.7754 ± 0.0004 Å
α	90°
β	100.144 ± 0.003°
γ	90°
Cell volume	1746.33 ± 0.1 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 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	0.0582
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1265
Weighted residual factors for all reflections included in the refinement	0.1379
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4032065.cif
188487	2016-11-16	cif/ Adding structures of 4032065 via cif-deposit CGI script.	4032065.cif