Crystallography Open Database

Information card for entry 7226816

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Structure parameters

Formula	C13 H14 F N O3
Calculated formula	C13 H14 F N O3
SMILES	c1(ccc2c(c1)C1(C(=O)N2C)COC(C)(C)O1)F
Title of publication	Scandium triflate-catalyzed selective ring opening and rearrangement reaction of spiro-epoxyoxindole and carbonyl compound
Authors of publication	Li, Jian; Jiang, Hui; Jie, Haohua
Journal of publication	RSC Adv.
Year of publication	2016
a	9.209 ± 0.007 Å
b	8.898 ± 0.007 Å
c	15.07 ± 0.012 Å
α	90°
β	90°
γ	90°
Cell volume	1234.9 ± 1.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0324
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0688
Weighted residual factors for all reflections included in the refinement	0.0715
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7226816.cif
187389	2016-10-18	cif/ Adding structures of 7226816 via cif-deposit CGI script.	7226816.cif