Crystallography Open Database

Information card for entry 7241433

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Structure parameters

Formula	C16 H11 F3 O2
Calculated formula	C16 H11 F3 O2
SMILES	[C@@H]1([C@@H](c2c(cccc2)O1)C(F)(F)F)C(=O)c1ccccc1.[C@H]1([C@H](c2c(cccc2)O1)C(F)(F)F)C(=O)c1ccccc1
Title of publication	Diastereoselective synthesis of CF3-dihydrobenzofurans by [4+1] annulation of in situ-generated CF3-o-quinone methides and sulfur ylides
Authors of publication	Jha, Babli K.; Prudhviraj, Jaggaraju; Mainkar, Prathama S.; Punna, Nagender; Chandrasekhar, Srivari
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	63
Pages of publication	38588 - 38591
a	8.056 ± 0.007 Å
b	9.746 ± 0.009 Å
c	10.356 ± 0.01 Å
α	116.09 ± 0.017°
β	91.31 ± 0.017°
γ	108.693 ± 0.016°
Cell volume	678.8 ± 1.1 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0722
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1353
Weighted residual factors for all reflections included in the refinement	0.1524
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7241433.cif
258509	2020-10-21	cif/ Adding structures of 7241433 via cif-deposit CGI script.	7241433.cif