Crystallography Open Database

Information card for entry 7131055

Preview

Coordinates	7131055.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 Cl N4
Calculated formula	C18 H19 Cl N4
SMILES	Clc1cc(c(cc1)c1ncnc2c1ncn2CC(C)C)/C=C/C
Title of publication	<i>N</i>-Allylbenzimidazole as a strategic surrogate in Rh-catalyzed stereoselective <i>trans</i>-propenylation of aryl C(sp<sup>2</sup>)-H bond.
Authors of publication	Biswal, Pragati; Nanda, Tanmayee; Banjare, Shyam Kumar; Mohanty, Smruti Ranjan; Mishra, Ranjit; Ravikumar, Ponneri C.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2022
Journal volume	59
Journal issue	2
Pages of publication	199 - 202
a	9.4208 ± 0.0003 Å
b	10.0653 ± 0.0003 Å
c	10.3448 ± 0.0003 Å
α	65.854 ± 0.003°
β	83.509 ± 0.003°
γ	69.754 ± 0.003°
Cell volume	839.33 ± 0.05 Å³
Cell temperature	299.7 ± 0.5 K
Ambient diffraction temperature	299.8 ± 0.5 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	0.0541
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1428
Weighted residual factors for all reflections included in the refinement	0.1479
Goodness-of-fit parameter for all reflections included in the refinement	1.0307
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
283030 (current)	2023-05-05	cif/ Updating files of 7131054, 7131055 Original log message: Adding full bibliography for 7131054--7131055.cif.	7131055.cif
279653	2022-12-01	cif/ Adding structures of 7131054, 7131055 via cif-deposit CGI script.	7131055.cif