Crystallography Open Database

Information card for entry 7157508

Preview

Coordinates	7157508.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H29 N3
Calculated formula	C21 H29 N3
SMILES	N(=C(N)\c1ccc(N(C)C)cc1)/c1c(cccc1C(C)C)C(C)C
Title of publication	Calcium mediated efficient synthesis of N-arylamidines from organic nitriles and amines.
Authors of publication	Banerjee, Indrani; Sagar, Shweta; Panda, Tarun K.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	22
Pages of publication	4231 - 4237
a	8.5523 ± 0.0011 Å
b	10.6764 ± 0.0014 Å
c	20.418 ± 0.003 Å
α	90°
β	93.693 ± 0.004°
γ	90°
Cell volume	1860.5 ± 0.4 Å³
Cell temperature	113 K
Ambient diffraction temperature	113 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.06
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1149
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
253980 (current)	2020-07-06	cif/ Updating files of 7157506, 7157507, 7157508, 7157509 Original log message: Adding full bibliography for 7157506--7157509.cif.	7157508.cif
252167	2020-05-19	cif/ Adding structures of 7157506, 7157507, 7157508, 7157509 via cif-deposit CGI script.	7157508.cif