Crystallography Open Database

Information card for entry 4516828

Preview

Coordinates	4516828.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(1-(1-cyclohexyl-1H-tetrazol-5-yl)-2,2-dimethylpropyl)-3-oxoisoindoline-4-carboxylic acid
Formula	C21 H27 N5 O3
Calculated formula	C21 H27 N5 O3
SMILES	O=C1N(C(c2n(nnn2)C2CCCCC2)C(C)(C)C)Cc2c1c(ccc2)C(=O)O
Title of publication	Synthesis of 2-Tetrazolylmethyl-isoindolin-1-ones via a One-Pot Ugi-Azide/(N-Acylation/<i>exo</i>-Diels-Alder)/Dehydration Process.
Authors of publication	Rentería-Gómez, Angel; Islas-Jácome, Alejandro; Cruz-Jiménez, Alicia E; Manzano-Velázquez, Jessica C; Rojas-Lima, Susana; Jiménez-Halla, J Oscar C; Gámez-Montaño, Rocío
Journal of publication	ACS omega
Year of publication	2016
Journal volume	1
Journal issue	5
Pages of publication	943 - 951
a	9.2469 ± 0.0004 Å
b	10.8452 ± 0.0004 Å
c	11.8162 ± 0.0005 Å
α	102.96 ± 0.004°
β	104.714 ± 0.004°
γ	107.837 ± 0.004°
Cell volume	1030.64 ± 0.09 Å³
Cell temperature	291 K
Ambient diffraction temperature	291 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0513
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1131
Weighted residual factors for all reflections included in the refinement	0.1231
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
239572 (current)	2019-11-24	cif/ Adding structures of 4516828 via cif-deposit CGI script.	4516828.cif