Crystallography Open Database

Information card for entry 7247936

Preview

Coordinates	7247936.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H19 F3 N2 O2
Calculated formula	C25 H19 F3 N2 O2
SMILES	N1[C@H]([C@@H]([C@@H](C(=O)c2ccccc2)[C@@]21C(=O)Nc1c2cccc1)c1ccccc1)C(F)(F)F.O=C([C@@H]1[C@]2(N[C@H](C(F)(F)F)[C@H]1c1ccccc1)C(=O)Nc1c2cccc1)c1ccccc1
Title of publication	DBU-catalyzed diastereoselective 1,3-dipolar [3+2] cycloaddition of trifluoroethyl amine-derived isatin ketimines with chalcones: synthesis of 5′-CF3-substituted 3,2′-pyrrolidinyl spirooxindoles
Authors of publication	Zhou, Feng-Ji; Zhu, Bao-Lei; Huang, Zhen-Hui; Lin, Ning; Zhang, Zhen-Wei
Journal of publication	RSC Advances
Year of publication	2024
Journal volume	14
Journal issue	1
Pages of publication	548 - 551
a	11.3419 ± 0.0006 Å
b	12.6437 ± 0.0007 Å
c	15.4793 ± 0.0009 Å
α	89.5519 ± 0.0019°
β	87.0296 ± 0.0019°
γ	76.7371 ± 0.0018°
Cell volume	2157.7 ± 0.2 Å³
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1225
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1481
Weighted residual factors for all reflections included in the refinement	0.181
Goodness-of-fit parameter for all reflections included in the refinement	1.0546
Diffraction radiation wavelength	0.71076 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298703 (current)	2025-04-03	cif/7: Fixing Z values and formulae	7247936.cif
288625	2024-01-03	cif/ Adding structures of 7247936 via cif-deposit CGI script.	7247936.cif