Crystallography Open Database

Information card for entry 1569308

Preview

Coordinates	1569308.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 I2 N2 O3 S
Calculated formula	C16 H18 I2 N2 O3 S
SMILES	IC1=C(C(=O)N2C1(N(S(=O)(=O)c1ccc(cc1)C)CC2)CCI)C
Title of publication	Construction of pyrroles, furans and thiophenes <i>via</i> intramolecular cascade desulfonylative/dehydrogenative cyclization of vinylidenecyclopropanes induced by NXS (X = I or Br).
Authors of publication	Meng, Zhe; Yan, Jun; Ning, Chao; Shi, Min; Wei, Yin
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	28
Pages of publication	7648 - 7655
a	11.555 ± 0.0004 Å
b	8.3352 ± 0.0002 Å
c	20.4748 ± 0.0006 Å
α	90°
β	105.348 ± 0.001°
γ	90°
Cell volume	1901.67 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0277
Residual factor for significantly intense reflections	0.0245
Weighted residual factors for significantly intense reflections	0.0571
Weighted residual factors for all reflections included in the refinement	0.0587
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
286032 (current)	2023-09-05	cif/ Updating files of 1569307, 1569308 Original log message: Adding full bibliography for 1569307--1569308.cif.	1569308.cif
284565	2023-06-29	cif/ Adding structures of 1569307, 1569308 via cif-deposit CGI script.	1569308.cif