Crystallography Open Database

Information card for entry 4035616

Preview

Coordinates	4035616.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H28 O3 S
Calculated formula	C21 H28 O3 S
SMILES	S(=O)(=O)(C1(C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)C)c1ccccc1
Title of publication	tert-Butyl Nitrite Promoted Oxidative Intermolecular Sulfonamination of Alkynes to Synthesize Substituted Sulfonyl Pyrroles from the Alkynylamines and Sulfinic Acids.
Authors of publication	Qi, Zhenjie; Jiang, Yong; Wang, Yanyan; Yan, Rulong
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	15
Pages of publication	8636 - 8644
a	8.0562 ± 0.0004 Å
b	11.4317 ± 0.0004 Å
c	23.0771 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2125.31 ± 0.15 Å³
Cell temperature	293.38 ± 0.1 K
Ambient diffraction temperature	293.38 ± 0.1 K
Number of distinct elements	4
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	0.0607
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1044
Weighted residual factors for all reflections included in the refinement	0.1147
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
227065 (current)	2019-11-11	cif/ Adding structures of 4035616 via cif-deposit CGI script.	4035616.cif