Crystallography Open Database

Information card for entry 1557598

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Structure parameters

Formula	C18 H18 F3 N O4
Calculated formula	C18 H18 F3 N O4
SMILES	FC(F)(F)[C@@]1(O)C[C@H]([C@H](n2cccc12)C(=O)OC)c1ccc(OC)cc1
Title of publication	Tandem sequential catalytic enantioselective synthesis of highly-functionalised tetrahydroindolizine derivatives
Authors of publication	Zhang, Shuyue; Greenhalgh, Mark D.; Slawin, Alexandra M. Z.; Smith, Andrew D.
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	15
Pages of publication	3885 - 3892
a	10.186 ± 0.00006 Å
b	11.3558 ± 0.00007 Å
c	15.5296 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1796.31 ± 0.019 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0374
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1557598.cif
257379	2020-10-06	cif/ Updating files of 1557598 Original log message: Adding full bibliography for 1557598.cif.	1557598.cif
251604	2020-05-05	cif/ Updating files of 1557598 Original log message: Adding full bibliography for 1557598.cif.	1557598.cif
249343	2020-03-13	cif/ Adding structures of 1557598 via cif-deposit CGI script.	1557598.cif