Crystallography Open Database

Information card for entry 4036338

Preview

Coordinates	4036338.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 F3 N O6 S
Calculated formula	C20 H18 F3 N O6 S
SMILES	S1[C@H]([C@]2([C@H]([C@@H]2N(=O)=O)C1)COC(=O)[C@](C(F)(F)F)(c1ccccc1)OC)c1ccco1
Title of publication	One-Pot, Four-Step Organocatalytic Asymmetric Synthesis of Functionalized Nitrocyclopropanes.
Authors of publication	Zaghi, Anna; Bernardi, Tatiana; Bertolasi, Valerio; Bortolini, Olga; Massi, Alessandro; De Risi, Carmela
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	18
Pages of publication	9176 - 9184
a	9.4706 ± 0.0002 Å
b	7.5261 ± 0.0001 Å
c	14.8394 ± 0.0004 Å
α	90°
β	101.149 ± 0.0008°
γ	90°
Cell volume	1037.74 ± 0.04 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0503
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0922
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
234571 (current)	2019-11-23	cif/ Adding structures of 4036338 via cif-deposit CGI script.	4036338.cif