Crystallography Open Database

Information card for entry 1518486

Preview

Coordinates	1518486.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H14 I N O2 S
Calculated formula	C21 H14 I N O2 S
SMILES	IC(=C(c1ccccc1)c1ccccc1)C1=NS(=O)(=O)c2ccccc12
Title of publication	Lewis Acid Catalyzed Cascade Reaction of 3-(2-Benzenesulfonamide)propargylic Alcohols to Spiro[indene-benzosultam]s.
Authors of publication	Sun, Lang; Zhu, Yuanxun; Wang, Jing; Lu, Ping; Wang, Yanguang
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	2
Pages of publication	242 - 245
a	8.195 ± 0.0005 Å
b	10.1773 ± 0.0006 Å
c	11.9407 ± 0.0008 Å
α	86.942 ± 0.005°
β	83.912 ± 0.005°
γ	76.661 ± 0.005°
Cell volume	963.13 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.042
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0707
Weighted residual factors for all reflections included in the refinement	0.076
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518486.cif
130819	2015-02-04	cif/ Updating files of 1518485, 1518486 Original log message: Adding full bibliography for 1518485--1518486.cif.	1518486.cif
129265	2014-12-30	cif/ Adding structures of 1518486 via cif-deposit CGI script.	1518486.cif