Crystallography Open Database

Information card for entry 4030749

Preview

Coordinates	4030749.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 F N O4
Calculated formula	C22 H18 F N O4
SMILES	Fc1ccc(C2=CC(=O)O[C@]3(C2)C(=O)N(c2c3cc(OC)cc2)CC=C)cc1
Title of publication	Enantioselective Assembly of Spirocyclic Oxindole-dihydropyranones through NHC-Catalyzed Cascade Reaction of Isatins with N-Hydroxybenzotriazole Esters of α,β-Unsaturated Carboxylic Acid.
Authors of publication	Que, Yonglei; Li, Tuanjie; Yu, Chenxia; Wang, Xiang-Shan; Yao, Changsheng
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	6
Pages of publication	3289 - 3294
a	9.5333 ± 0.0007 Å
b	11.1732 ± 0.0008 Å
c	17.3909 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1852.4 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.055
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1097
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178486 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/07.	4030749.cif
134835	2015-04-04	cif/ Updating files of 4030749 Original log message: Adding full bibliography for 4030749.cif.	4030749.cif
132697	2015-03-04	cif/ Adding structures of 4030749 via cif-deposit CGI script.	4030749.cif