Crystallography Open Database

Information card for entry 7112176

Preview

Coordinates	7112176.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H23 N O2 S
Calculated formula	C24 H23 N O2 S
SMILES	S(=O)(=O)(N1CCc2c(c(ccc12)C)C(=C)c1ccccc1)c1ccc(cc1)C
Title of publication	Synthesis of polycyclic substituted vinylarenes via a one-pot intramolecular aryl alkylation-N-tosylhydrazone insertion reaction
Authors of publication	Xin-Xing Wu; Ping-Xin Zhou; Li-Jing Wang; Peng-Fei Xu; Yong-Min Liang
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	3882
a	11.9663 ± 0.0006 Å
b	8.2591 ± 0.0004 Å
c	20.6407 ± 0.001 Å
α	90°
β	96.402 ± 0.005°
γ	90°
Cell volume	2027.22 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.089
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1182
Weighted residual factors for all reflections included in the refinement	0.1445
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
301857 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112176.cif
180235	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/21.	7112176.cif
107486	2014-03-19	cif/ Adding structures of 7112176 via cif-deposit CGI script.	7112176.cif