Crystallography Open Database

Information card for entry 7157977

Preview

Coordinates	7157977.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 N2 O2 S
Calculated formula	C12 H14 N2 O2 S
SMILES	S(=O)(=O)(n1nc(cc1C)C)c1ccc(cc1)C
Title of publication	Ru(II)-Catalyzed, Cu(II)-mediated carbene migratory insertion in the synthesis of trisubstituted pyrroles from isoxazoles.
Authors of publication	Kumar, Pravin; Keshri, Santosh Kumar; Kapur, Manmohan
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	15
Pages of publication	3428 - 3433
a	9.912 ± 0.003 Å
b	15.262 ± 0.004 Å
c	8.115 ± 0.002 Å
α	90°
β	98.518 ± 0.01°
γ	90°
Cell volume	1214.1 ± 0.6 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
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	0.0349
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.0946
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
264959 (current)	2021-05-05	cif/ Updating files of 7157976, 7157977 Original log message: Adding full bibliography for 7157976--7157977.cif.	7157977.cif
263157	2021-03-19	cif/ Adding structures of 7157976, 7157977 via cif-deposit CGI script.	7157977.cif