Crystallography Open Database

Information card for entry 2210460

Preview

Coordinates	2210460.cif
Structure factors	2210460.hkl
Original IUCr paper	HTML

Structure parameters

Common name	3-Methyl-5-(3-nitrophenyl)cyclohex-2-enone
Chemical name	3-Methyl-5-(3-nitrophenyl)cyclohex-2-enone
Formula	C13 H13 N O3
Calculated formula	C13 H13 N O3
Title of publication	3-Methyl-5-(3-nitrophenyl)cyclohex-2-enone
Authors of publication	Sun, Feng-Xia; Yu, Yi-Feng; Guo, Xing-Na; Guo, Jun-Yong
Journal of publication	Acta Crystallographica Section E
Year of publication	2006
Journal volume	62
Journal issue	10
Pages of publication	o4320 - o4321
a	10.5944 ± 0.0014 Å
b	11.2733 ± 0.0015 Å
c	9.5282 ± 0.001 Å
α	90°
β	97.703 ± 0.006°
γ	90°
Cell volume	1127.7 ± 0.2 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
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	0.0642
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1185
Weighted residual factors for all reflections included in the refinement	0.129
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181024 (current)	2016-04-03	hkl/2/21/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/21/04.	2210460.cif 2210460.hkl
176787	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/21.	2210460.cif 2210460.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2210460.cif 2210460.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2210460.cif 2210460.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2210460.cif 2210460.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2210460.cif 2210460.hkl
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2210460.cif 2210460.hkl
26025	2011-09-16	hkl/2/ Adding assigned Fobs files for the 1980-2010 IUCr data.	2210460.cif 2210460.hkl
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2210460.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	2210460.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	2210460.cif
326	2008-04-03	Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site.	2210460.cif