Crystallography Open Database

Information card for entry 4027091

Preview

Coordinates	4027091.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 F N O3 S
Calculated formula	C21 H16 F N O3 S
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	6.36452 ± 0.00014 Å
b	8.11463 ± 0.00018 Å
c	34.3132 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1772.13 ± 0.07 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for all reflections included in the refinement	0.0795
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4027091.cif
81159	2013-04-14	cif/ Adding structures of 4027091 via cif-deposit CGI script.	4027091.cif