Crystallography Open Database

Information card for entry 2021655

2021654 << 2021655 >> 2021656

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Structure parameters

Chemical name	3-(3-Phenyl-1<i>H</i>-1,2,4-triazol-5-yl)-2<i>H</i>-1-benzopyran-2-one
Formula	C17 H11 N3 O2
Calculated formula	C17 H11 N3 O2
SMILES	O1c2ccccc2C=C(C1=O)c1[nH]nc(n1)c1ccccc1
Title of publication	Three polymorphs of 3-(3-phenyl-1<i>H</i>-1,2,4-triazol-5-yl)-2<i>H</i>-1-benzopyran-2-one formed from different solvents
Authors of publication	Shishkina, Svitlana V.; Konovalova, Irina S.; Trostianko, Pavlo V.; Geleverya, Anna O.; Kovalenko, Sergiy M.; Bunyatyan, Natalya D.
Journal of publication	Acta Crystallographica Section C
Year of publication	2019
Journal volume	75
Journal issue	6
Pages of publication	822 - 832
a	13.0369 ± 0.0008 Å
b	13.0804 ± 0.0007 Å
c	16.2223 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2766.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0778
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1481
Weighted residual factors for all reflections included in the refinement	0.1697
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
215627 (current)	2019-05-31	cif/ hkl/ Adding structures of 2021653, 2021654, 2021655 via cif-deposit CGI script.	2021655.cif 2021655.hkl