Crystallography Open Database

Information card for entry 1542535

Preview

Coordinates	1542535.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H10 F N O3 S
Calculated formula	C11 H10 F N O3 S
SMILES	S(=O)(=O)(N1C(=C)CCC1=O)c1ccc(F)cc1
Title of publication	Opening the Way to Catalytic Aminopalladation/Proxicyclic Dehydropalladation: Access to Methylidene γ-Lactams.
Authors of publication	Lorion, Mélanie M; Duarte, Filipe J. S.; Calhorda, Maria José; Oble, Julie; Poli, Giovanni
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	5
Pages of publication	1020
a	5.1196 ± 0.0002 Å
b	11.2852 ± 0.0005 Å
c	18.9656 ± 0.0007 Å
α	90°
β	97.224 ± 0.003°
γ	90°
Cell volume	1087.05 ± 0.08 Å³
Cell temperature	200 ± 1 K
Ambient diffraction temperature	200 ± 1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0478
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
177459 (current)	2016-03-04	cif/ Updating files of 1542535 Original log message: Adding full bibliography for 1542535.cif.	1542535.cif
176840	2016-02-24	cif/ Adding structures of 1542535 via cif-deposit CGI script.	1542535.cif