Crystallography Open Database

Information card for entry 4027082

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Structure parameters

Formula	C20 H17 Br F N O2 S
Calculated formula	C20 H17 Br F N O2 S
SMILES	Brc1ccc(F)cc1[C@@H](NS(=O)(=O)c1ccc(cc1)C)c1ccccc1
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	8.82088 ± 0.00016 Å
b	17.5456 ± 0.0004 Å
c	11.9169 ± 0.0003 Å
α	90°
β	93.8914 ± 0.0007°
γ	90°
Cell volume	1840.1 ± 0.07 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	7
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	0.0317
Weighted residual factors for all reflections included in the refinement	0.067
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027082.cif
178449	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.	4027082.cif
81150	2013-04-14	cif/ Adding structures of 4027082 via cif-deposit CGI script.	4027082.cif