Crystallography Open Database

Information card for entry 7158172

Preview

Coordinates	7158172.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H15 F I N O4 S
Calculated formula	C19 H15 F I N O4 S
Title of publication	Electrophile promoted cyclization of <i>ortho</i>-aryl substituted ynamides: construction of 3-amino-4-halo- or 4 seleno-isocoumarin derivatives.
Authors of publication	Habert, Loïc; Diachenko, Iryna; Retailleau, Pascal; Gillaizeau, Isabelle
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	30
Pages of publication	6623 - 6627
a	8.4116 ± 0.0004 Å
b	18.7873 ± 0.001 Å
c	12.526 ± 0.0006 Å
α	90°
β	98.829 ± 0.005°
γ	90°
Cell volume	1956.04 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0524
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.085
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
268945 (current)	2021-09-06	cif/ Updating files of 7158172 Original log message: Adding full bibliography for 7158172.cif.	7158172.cif
267612	2021-07-17	cif/ Adding structures of 7158172 via cif-deposit CGI script.	7158172.cif