Crystallography Open Database

Information card for entry 1518404

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Structure parameters

Formula	C15 H21 N3 O2
Calculated formula	C15 H21 N3 O2
SMILES	CC(=O)Oc1cc2c(cc1)nc(n2C(C)C)NC(C)C
Title of publication	Oxidant-switchable selective synthesis of 2-aminobenzimidazoles via C-H amination/acetoxylation of guanidines.
Authors of publication	Chi, Yue; Zhang, Wen-Xiong; Xi, Zhenfeng
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	24
Pages of publication	6274 - 6277
a	16.8144 ± 0.0015 Å
b	9.3105 ± 0.0008 Å
c	9.4113 ± 0.0007 Å
α	90°
β	98.4 ± 0.007°
γ	90°
Cell volume	1457.5 ± 0.2 Å³
Cell temperature	100 ± 0.18 K
Ambient diffraction temperature	100 ± 0.18 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	0.0916
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1259
Weighted residual factors for all reflections included in the refinement	0.1418
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1518404.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518404.cif
131535	2015-02-08	cif/ Updating files of 1518404, 1518405 Original log message: Adding full bibliography for 1518404--1518405.cif.	1518404.cif
128475	2014-12-07	cif/ Adding structures of 1518404, 1518405 via cif-deposit CGI script.	1518404.cif