Crystallography Open Database

Information card for entry 1555040

Preview

Coordinates	1555040.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H25 N O9 S
Calculated formula	C23 H25 N O9 S
SMILES	S(=O)(=O)(N[C@@H]1[C@H](c2cc(OC)c(OC)cc2C1=O)C(C(=O)OC)C(=O)OC)c1ccc(C)cc1.S(=O)(=O)(N[C@H]1[C@@H](c2cc(OC)c(OC)cc2C1=O)C(C(=O)OC)C(=O)OC)c1ccc(C)cc1
Title of publication	Diastereoselective access to 2-aminoindanones via the rhodium(ii)-catalyzed tandem reaction involving O‒H insertion and Michael addition
Authors of publication	Xing, Siyang; Xia, Hanyu; Wang, Xin; Wu, Die; Xu, Xinrui; Su, Yunran; Wang, Kui; Zhu, Bolin; Guo, Junshuo
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	17
Pages of publication	3121
a	9.3448 ± 0.0005 Å
b	11.2047 ± 0.0008 Å
c	12.9889 ± 0.0008 Å
α	106.439 ± 0.006°
β	97.223 ± 0.005°
γ	112.631 ± 0.006°
Cell volume	1160.92 ± 0.15 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0626
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.114
Weighted residual factors for all reflections included in the refinement	0.1288
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238288 (current)	2019-11-24	cif/ Adding structures of 1555040 via cif-deposit CGI script.	1555040.cif