Crystallography Open Database

Information card for entry 7056753

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Structure parameters

Chemical name	Methyl 2-(1H-tetrazol-1-yl)thiophene-3-carboxylate
Formula	C7 H6 N4 O2 S
Calculated formula	C7 H6 N4 O2 S
SMILES	s1c(n2nnnc2)c(C(=O)OC)cc1
Title of publication	Conformational Behaviour, Photochemistry and Flash Vacuum Pyrolysis of a 2-(1H-Tetrazol-1-yl)thiophene
Authors of publication	Soares, Maria I.L.; Manaia Nunes, Cláudio; Gomes, Clara S. B.; Pinho e Melo, Teresa M. V. D.; Fausto, Rui
Journal of publication	New Journal of Chemistry
Year of publication	2017
a	3.9245 ± 0.0005 Å
b	18.054 ± 0.002 Å
c	12.6455 ± 0.0015 Å
α	90°
β	98.936 ± 0.008°
γ	90°
Cell volume	885.1 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0388
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.0937
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7056753.cif
203230	2017-11-16	cif/ Adding structures of 7056752, 7056753 via cif-deposit CGI script.	7056753.cif