Crystallography Open Database

Information card for entry 1506229

Preview

Coordinates	1506229.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 Cl3 O
Calculated formula	C13 H15 Cl3 O
SMILES	ClC(Cl)(Cl)C1(O)CCC(c2ccccc2)CC1
Title of publication	Ring expansion/homologation‒aldehyde condensation cascade using tert-trihalomethylcarbinols.
Authors of publication	Falck, J. R.; He, Anyu; Reddy, L. Manmohan; Kundu, Abhijit; Barma, Deb K.; Bandyopadhyay, A.; Kamila, Sukanta; Akella, Radha; Bejot, Romain; Mioskowski, Charles
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	20
Pages of publication	4645 - 4647
a	5.982 ± 0.001 Å
b	11.036 ± 0.003 Å
c	20.476 ± 0.013 Å
α	90°
β	90°
γ	90°
Cell volume	1351.8 ± 1 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 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	0.0922
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1408
Weighted residual factors for all reflections included in the refinement	0.17
Goodness-of-fit parameter for all reflections included in the refinement	0.905
Diffraction radiation wavelength	0.71069 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.	1506229.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506229.cif
48107	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506227, 1506228, 1506229, 1506230, 1506231, 1506232, 1506233 via cif-deposit CGI script.	1506229.cif