Crystallography Open Database

Information card for entry 7154444

Preview

Coordinates	7154444.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,2,2-trichloro-1-(1H-indol-3-yl)ethan-1-one
Formula	C10 H6 Cl3 N O
Calculated formula	C10 H6 Cl3 N O
SMILES	c1(c[nH]c2ccccc12)C(=O)C(Cl)(Cl)Cl
Title of publication	Grignard-mediated reduction of 2,2,2-trichloro-1-arylethanones.
Authors of publication	Essa, Ali H.; Lerrick, Reinner I.; Çiftçi, Eçe; Harrington, Ross W.; Waddell, Paul G.; Clegg, William; Hall, Michael J.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2015
Journal volume	13
Journal issue	20
Pages of publication	5793 - 5803
a	20.5153 ± 0.0014 Å
b	6.7406 ± 0.0004 Å
c	7.4148 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1025.36 ± 0.12 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0321
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.066
Weighted residual factors for all reflections included in the refinement	0.0691
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
138836 (current)	2015-06-07	cif/ Updating files of 7154444, 7154445, 7154446, 7154447, 7154448, 7154449, 7154450, 7154451, 7154452, 7154453, 7154454, 7154455, 7154456, 7154457 Original log message: Adding full bibliography for 7154444--7154457.cif.	7154444.cif
135986	2015-05-09	cif/ Adding structures of 7154444, 7154445, 7154446, 7154447, 7154448, 7154449, 7154450, 7154451, 7154452, 7154453, 7154454, 7154455, 7154456, 7154457 via cif-deposit CGI script.	7154444.cif