Crystallography Open Database

Information card for entry 4027045

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Structure parameters

Formula	C27 H26 F N O5 S
Calculated formula	C27 H26 F N O5 S
SMILES	c12ccccc1C(=O)[C@@]([C@H](c1ccccc1)N2S(=O)(=O)c1ccc(cc1)C)(C(=O)OC(C)(C)C)F.c12ccccc1C(=O)[C@]([C@@H](c1ccccc1)N2S(=O)(=O)c1ccc(cc1)C)(C(=O)OC(C)(C)C)F
Title of publication	Stereoselective Synthesis of Fluorinated 2,3-Dihydroquinolin-4(1H)-ones via a One-Pot Multistep Transformation
Authors of publication	Feng Li; Jing Nie; Jun-Wei Wu; Yan Zheng; Jun-An Ma
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2398 - 2406
a	9.729 ± 0.004 Å
b	17.138 ± 0.007 Å
c	15.269 ± 0.006 Å
α	90°
β	92.418 ± 0.005°
γ	90°
Cell volume	2543.6 ± 1.8 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0668
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1253
Weighted residual factors for all reflections included in the refinement	0.1372
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
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.	4027045.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.	4027045.cif
81113	2013-04-14	cif/ Adding structures of 4027045 via cif-deposit CGI script.	4027045.cif