Crystallography Open Database

Information card for entry 4027090

Preview

Coordinates	4027090.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 N O4 S
Calculated formula	C22 H19 N O4 S
SMILES	S(=O)(=O)(N1C(=O)c2cc(OC)ccc2[C@@H]1c1ccccc1)c1ccc(cc1)C
Title of publication	Rh(I)-Catalyzed Asymmetric Synthesis of 3-Substituted Isoindolinones through CO Gas-Free Aminocarbonylation
Authors of publication	Masahiko Fujioka; Tsumoru Morimoto; Takayuki Tsumagari; Hiroki Tanimoto; Yasuhiro Nishiyama; Kiyomi Kakiuchi
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2911 - 2923
a	8.57844 ± 0.00019 Å
b	5.82241 ± 0.00012 Å
c	18.8022 ± 0.0005 Å
α	90°
β	100.163 ± 0.0007°
γ	90°
Cell volume	924.38 ± 0.04 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for all reflections included in the refinement	0.0746
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178449 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/70.	4027090.cif
81158	2013-04-14	cif/ Adding structures of 4027090 via cif-deposit CGI script.	4027090.cif