Crystallography Open Database

Information card for entry 7157766

Preview

Coordinates	7157766.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H21 Cl3 N2 O4
Calculated formula	C33 H21 Cl3 N2 O4
SMILES	Clc1cc(Cl)c(C(=O)Nn2c(c(OCc3cc4OCOc4cc3)c3c4ccccc4ccc23)c2ccccc2)c(Cl)c1
Title of publication	A Rh(ii)/phosphoric acid co-catalyzed three-component reaction of diazo-ketones with alcohols and azonaphthalenes: access to indole derivatives via a formal [3 + 2]-cycloaddition.
Authors of publication	Yin, Xinru; Xu, Aimin; Hu, Jidi; Bao, Ming; Hu, Wenhao; Qian, Yu
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	48
Pages of publication	9805 - 9809
a	14.0142 ± 0.0004 Å
b	21.038 ± 0.0005 Å
c	9.3503 ± 0.0003 Å
α	90°
β	90.176 ± 0.002°
γ	90°
Cell volume	2756.74 ± 0.14 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
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	0.0703
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1183
Weighted residual factors for all reflections included in the refinement	0.1261
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
260825 (current)	2021-01-07	cif/ Updating files of 7157764, 7157765, 7157766 Original log message: Adding full bibliography for 7157764--7157766.cif.	7157766.cif
259450	2020-12-02	cif/ Adding structures of 7157764, 7157765, 7157766 via cif-deposit CGI script.	7157766.cif