Crystallography Open Database

Information card for entry 8101449

Preview

Coordinates	8101449.cif

Structure parameters

Formula	C12 H23 N O2
Calculated formula	C12 H23 N O2
SMILES	O=C(N([C@@H](C(C)(C)C)[C@H](C(=O)C)C)C)C.O=C(N([C@H](C(C)(C)C)[C@@H](C(=O)C)C)C)C
Title of publication	Crystal structure of syn-N-methyl-N-(3,5,5-trimethyl-2-oxohex-4-yl) acetamide, C~12~H~23~NO~2~
Authors of publication	Frenzen, Gerlinde; Rabe, Susanne; Tomm, Sabine; Frauenrath, Herbert
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	1999
Journal volume	214
Journal issue	1
Pages of publication	125 - 126
a	6.244 ± 0.001 Å
b	14.686 ± 0.003 Å
c	14.344 ± 0.002 Å
α	90°
β	100.5 ± 0.02°
γ	90°
Cell volume	1293.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0707
Weighted residual factors for significantly intense reflections	0.1366
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176728 (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 8.	8101449.cif
102498	2014-02-20	cif/8/10/ (antanas@lokys.ibt.lt) Adding bibliographic information: issue, first page, last page.	8101449.cif
100407	2014-02-06	cif/8/10/ (antanas@lokys.ibt.lt) Adding volume and issue.	8101449.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8101449.cif
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	8101449.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.	8101449.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.	8101449.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	8101449.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8101449.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	8101449.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	8101449.cif