Crystallography Open Database

Information card for entry 2238704

Preview

Coordinates	2238704.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-Dichloromethyl-4-methyl-5-(nitromethyl)cyclohex-2-enone
Formula	C9 H11 Cl2 N O3
Calculated formula	C9 H11 Cl2 N O3
SMILES	ClC(Cl)[C@@]1([C@@H](CN(=O)=O)CC(=O)C=C1)C.ClC(Cl)[C@]1([C@H](CN(=O)=O)CC(=O)C=C1)C
Title of publication	4-Dichloromethyl-4-methyl-5-(nitromethyl)cyclohex-2-enone
Authors of publication	Novaković, Sladjana B.; Rodić, Marko V.; Jaćimović, Željko K.; Ratković, Zoran; Sukdolak, Slobodan
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	o1638
a	13.8922 ± 0.0007 Å
b	10.4531 ± 0.0009 Å
c	7.8696 ± 0.0005 Å
α	90°
β	101.682 ± 0.006°
γ	90°
Cell volume	1119.12 ± 0.13 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	0.086
Residual factor for significantly intense reflections	0.0725
Weighted residual factors for significantly intense reflections	0.2016
Weighted residual factors for all reflections included in the refinement	0.2144
Goodness-of-fit parameter for all reflections included in the refinement	1.131
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238704.cif
91094	2013-12-09	cif/ Adding structures of 2238704 via cif-deposit CGI script.	2238704.cif