Crystallography Open Database

Information card for entry 1518405

Preview

Coordinates	1518405.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H32 N3 O0.5
Calculated formula	C24 H32 N3 O0.5
SMILES	c1(n(c2ccccc2n1)c1c(cccc1C(C)C)C(C)C)NC1CCCC1.O
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	10.0498 ± 0.0005 Å
b	13.3126 ± 0.0007 Å
c	16.9593 ± 0.001 Å
α	88.988 ± 0.005°
β	75.801 ± 0.005°
γ	78.453 ± 0.005°
Cell volume	2153.9 ± 0.2 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 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	0.0948
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1244
Weighted residual factors for all reflections included in the refinement	0.1466
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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