Crystallography Open Database

Information card for entry 7154165

Preview

Coordinates	7154165.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,3-Dichloro-5-methyl-1H-inden-1-one
Formula	C20 H12 Cl4 O2
Calculated formula	C20 H12 Cl4 O2
SMILES	ClC12C(=O)c3c(C1(Cl)C1(C(=O)c4c(C21Cl)cc(cc4)C)Cl)cc(cc3)C
Title of publication	A domino reaction of tetrahalo-7,7-dimethoxybicyclo[2.2.1]heptenyl alcohols leading to indenones and a de novo synthesis of ninhydrin derivatives.
Authors of publication	Raveendra Babu, Kaki; Khan, Faiz Ahmed
Journal of publication	Organic & biomolecular chemistry
Year of publication	2015
Journal volume	13
Journal issue	1
Pages of publication	299 - 308
a	18.378 ± 0.003 Å
b	8.8145 ± 0.0003 Å
c	14.806 ± 0.002 Å
α	90°
β	130.63 ± 0.03°
γ	90°
Cell volume	1820.3 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0559
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1308
Weighted residual factors for all reflections included in the refinement	0.1428
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180327 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/41.	7154165.cif
133565	2015-03-06	cif/ Updating files of 7154165 Original log message: Adding full bibliography for 7154165.cif.	7154165.cif
125725	2014-10-23	cif/ Adding structures of 7154165 via cif-deposit CGI script.	7154165.cif