Crystallography Open Database

Information card for entry 1555553

Preview

Coordinates	1555553.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ethyl (2'S,3R,4'S,5'S)-2'-ethyl-5-fluoro-5'-methyl-2-oxo-5',6' -dihydro-2'H,4'H-spiro[indoline-3,3'-pyran]-4'-carboxylate
Formula	C18 H22 F N O4
Calculated formula	C18 H22 F N O4
SMILES	O=C1Nc2c([C@]31[C@@H](C(=O)OCC)[C@@H](CO[C@H]3CC)C)cc(F)cc2
Title of publication	Enantioselective Construction of Spirocyclic Oxindole Derivatives with Multiple Stereocenters via an Organocatalytic Michael/Aldol/Hemiacetalization Cascade Reaction.
Authors of publication	Zhu, Luyi; Chen, Qiliang; Shen, Dan; Zhang, Weihao; Shen, Cong; Zeng, Xiaofei; Zhong, Guofu
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	10
Pages of publication	2387 - 2390
a	9.7821 ± 0.0003 Å
b	11.5835 ± 0.0004 Å
c	14.8591 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1683.7 ± 0.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0325
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.0847
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
238889 (current)	2019-11-24	cif/ Adding structures of 1555553 via cif-deposit CGI script.	1555553.cif