Crystallography Open Database

Information card for entry 1554940

Preview

Coordinates	1554940.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 F3 N O3
Calculated formula	C22 H18 F3 N O3
SMILES	FC(F)(F)[C@H]1[C@@H]2N([C@H]3[C@@H]1COc1ccccc31)[C@H]1c3ccccc3C[C@H]1OC2=O
Title of publication	Asymmetric synthesis of polycyclic 3-fluoroalkylproline derivatives by intramolecular azomethine ylide cycloaddition
Authors of publication	Rabasa-Alcañiz, Fernando; Hammerl, Daniel; Sánchez-Merino, Anabel; Tejero, Tomás; Merino, Pedro; Fustero, Santos; del Pozo, Carlos
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	16
Pages of publication	2916
a	9.69927 ± 0.00009 Å
b	10.835 ± 0.00009 Å
c	16.94975 ± 0.00013 Å
α	90°
β	90°
γ	90°
Cell volume	1781.28 ± 0.03 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 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	0.0275
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0688
Weighted residual factors for all reflections included in the refinement	0.0691
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation probe	x-ray
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
238225 (current)	2019-11-24	cif/ Adding structures of 1554940 via cif-deposit CGI script.	1554940.cif