Crystallography Open Database

Information card for entry 1555166

Preview

Coordinates	1555166.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H24 Cl N3 O4 S
Calculated formula	C28 H24 Cl N3 O4 S
SMILES	Clc1cccc([C@@H](CC(=O)c2n(C)ccn2)c2oc3c(c2NS(=O)(=O)c2ccc(cc2)C)cccc3)c1
Title of publication	Chiral-at-metal rhodium(iii) complex catalyzed enantioselective synthesis of C2-substituted benzofuran derivatives
Authors of publication	Zhang, Haoran; Li, Shiwu; Kang, Qiang; Du, Yu
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	21
Pages of publication	3683
a	9.5954 ± 0.0004 Å
b	12.6894 ± 0.0004 Å
c	11.2412 ± 0.0004 Å
α	90°
β	112.927 ± 0.004°
γ	90°
Cell volume	1260.6 ± 0.09 Å³
Cell temperature	100 ± 0.3 K
Ambient diffraction temperature	100 ± 0.3 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0477
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.089
Weighted residual factors for all reflections included in the refinement	0.0936
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
238362 (current)	2019-11-24	cif/ Adding structures of 1555166 via cif-deposit CGI script.	1555166.cif