Crystallography Open Database

Information card for entry 7158126

Preview

Coordinates	7158126.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 F N O4
Calculated formula	C13 H12 F N O4
SMILES	c12ccc(cc1C(=O)[C@@](C(=O)OC)(F)N2C(=O)C)C
Title of publication	Enantioselective fluorination of 3-indolinone-2-carboxylates with NFSI catalyzed by chiral bisoxazolines.
Authors of publication	Banik, Swarnayu; Sahoo, Tanmoy; Sridhar, B.; Subba Reddy, B. V.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	27
Pages of publication	6085 - 6091
a	7.71 ± 0.0007 Å
b	9.8223 ± 0.001 Å
c	16.1672 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1224.34 ± 0.19 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0789
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1133
Weighted residual factors for all reflections included in the refinement	0.1287
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
268919 (current)	2021-09-06	cif/ Updating files of 7158126 Original log message: Adding full bibliography for 7158126.cif.	7158126.cif
266411	2021-06-12	cif/ Adding structures of 7158126 via cif-deposit CGI script.	7158126.cif