Crystallography Open Database

Information card for entry 4515864

Preview

Coordinates	4515864.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	ethyl 5'-fluoro-3-(4-methoxyphenyl)-2'-oxospiro[cyclopropane-1,3'-indoline]-2-carboxylate
Formula	C20 H18 F N O4
Calculated formula	C20 H18 F N O4
SMILES	c12ccc(cc1[C@@]1(C(=O)N2)[C@@H]([C@H]1C(=O)OCC)c1ccc(cc1)OC)F.c12ccc(cc1[C@]1(C(=O)N2)[C@H]([C@@H]1C(=O)OCC)c1ccc(cc1)OC)F
Title of publication	Solvent-Controlled, Tunable Domino Reaction of 3-Ylideneoxindoles with in Situ-Generated α-Aryldiazomethanes: A Facile Access to 3-Spirocyclopropyl-2-oxindole and Pyrazoloquinazolinone Scaffolds.
Authors of publication	Ramu, Gopathi; Hari Krishna, Namballa; Pawar, Gaurav; Visweswara Sastry, K. N.; Nanubolu, Jagadeesh Babu; Nagendra Babu, Bathini
Journal of publication	ACS omega
Year of publication	2018
Journal volume	3
Journal issue	10
Pages of publication	12349 - 12360
a	6.081 ± 0.005 Å
b	12.345 ± 0.011 Å
c	22.898 ± 0.016 Å
α	90°
β	93.02 ± 0.02°
γ	90°
Cell volume	1717 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1137
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.1539
Weighted residual factors for all reflections included in the refinement	0.1784
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
225962 (current)	2019-11-10	cif/ Adding structures of 4515864 via cif-deposit CGI script.	4515864.cif