Crystallography Open Database

Information card for entry 1545773

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Structure parameters

Formula	C22 H19 F3 O3
Calculated formula	C22 H19 F3 O3
SMILES	FC(F)(F)[C@@H]1C(=C[C@@H]([C@H]1C(=O)c1ccccc1)c1ccccc1)C(=O)OCC
Title of publication	Phosphine-catalyzed Enantioselective [3+2] Cycloadditions of -Substituted Allenoates with β-Perfluoroalkyl Enones
Authors of publication	Zhang, Junliang; Zhou, Wei; Wang, Hua-Min; Tao, Mengna; Zhu, Chao-Ze; Lin, Tao-Yan
Journal of publication	Chem. Sci.
Year of publication	2017
a	8.7678 ± 0.0002 Å
b	10.7305 ± 0.0002 Å
c	10.8657 ± 0.0002 Å
α	67.757 ± 0.001°
β	88.911 ± 0.001°
γ	87.411 ± 0.001°
Cell volume	945.24 ± 0.03 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0391
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.1088
Weighted residual factors for all reflections included in the refinement	0.1102
Goodness-of-fit parameter for all reflections included in the refinement	0.898
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1545773.cif
214153	2019-03-18	cif/1 Fixing Z values and formulae	1545773.cif
195608	2017-04-20	cif/ Adding structures of 1545773 via cif-deposit CGI script.	1545773.cif