Crystallography Open Database

Information card for entry 1544587

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Structure parameters

Chemical name	<i>N</i>-[3-Methyl-1-phenyl-1-(1<i>H</i>-tetrazol-1-yl)butan-2-yl]acetamide
Formula	C14 H19 N5 O
Calculated formula	C14 H19 N5 O
SMILES	O=C(N[C@@H]([C@H](n1nnnc1)c1ccccc1)C(C)C)C.O=C(N[C@H]([C@@H](n1nnnc1)c1ccccc1)C(C)C)C
Title of publication	<i>N</i>-[3-Methyl-1-phenyl-1-(1<i>H</i>-tetrazol-1-yl)butan-2-yl]acetamide
Authors of publication	Geetha, Selvaraj; Yuva Priya, Muniraj Krishnaveni; Chandralekha, Kuppan; Thennarasu, Sathiah; Lakshmi, Srinivasakannan
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	11
Pages of publication	x161810
a	9.7056 ± 0.0006 Å
b	7.7663 ± 0.0005 Å
c	20.262 ± 0.0009 Å
α	90°
β	93.49 ± 0.002°
γ	90°
Cell volume	1524.45 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.07
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.118
Weighted residual factors for all reflections included in the refinement	0.1344
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1544587.cif 1544587.hkl
188507	2016-11-16	cif/ hkl/ Adding structures of 1544587 via cif-deposit CGI script.	1544587.cif 1544587.hkl