Crystallography Open Database

Information card for entry 4035292

Preview

Coordinates	4035292.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tetrazol
Chemical name	N-(tert-butyl)-1-(2-chlorophenyl)-1H-tetrazol-5-amine
Formula	C11 H14 Cl N5
Calculated formula	C11 H14 Cl N5
SMILES	Clc1c(cccc1)n1c(NC(C)(C)C)nnn1
Title of publication	Sequential Pd(0)/Fe(III) Catalyzed Azide-Isocyanide Coupling/Cyclization Reaction: One-Pot Synthesis of Aminotetrazoles.
Authors of publication	Pathare, Ramdas S.; Ansari, Arshad J.; Verma, Sarika; Maurya, Anand; Maurya, Antim K.; Agnihotri, Vijai K.; Sharon, Ashoke; Pardasani, Ram T.; Sawant, Devesh M.
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	16
Pages of publication	9530 - 9537
a	12.4879 ± 0.0008 Å
b	9.0357 ± 0.0005 Å
c	11.6782 ± 0.0008 Å
α	90°
β	106.091 ± 0.007°
γ	90°
Cell volume	1266.11 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0524
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1103
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
226756 (current)	2019-11-11	cif/ Adding structures of 4035292 via cif-deposit CGI script.	4035292.cif