Crystallography Open Database

Information card for entry 7131054

Preview

Coordinates	7131054.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 Cl N O2 Rh
Calculated formula	C22 H23 Cl N O2 Rh
SMILES	[Rh]12345(Cl)([n]6c(c7c1c1OCOc1cc7)cccc6)[c]1([c]4([c]3([c]2([c]51C)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	15.7955 ± 0.0001 Å
b	7.5935 ± 0.0001 Å
c	15.8555 ± 0.0001 Å
α	90°
β	91.397 ± 0.001°
γ	90°
Cell volume	1901.19 ± 0.03 Å³
Cell temperature	299.7 ± 0.3 K
Ambient diffraction temperature	299.7 ± 0.3 K
Number of distinct elements	6
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	0.0251
Residual factor for significantly intense reflections	0.0243
Weighted residual factors for significantly intense reflections	0.0644
Weighted residual factors for all reflections included in the refinement	0.0647
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
283030 (current)	2023-05-05	cif/ Updating files of 7131054, 7131055 Original log message: Adding full bibliography for 7131054--7131055.cif.	7131054.cif
279653	2022-12-01	cif/ Adding structures of 7131054, 7131055 via cif-deposit CGI script.	7131054.cif