Crystallography Open Database

Information card for entry 8100015

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Coordinates	8100015.cif
External links	ChemSpider

Structure parameters

Formula	C15 H22 N O2
Calculated formula	C15 H22 N O2
SMILES	O=C(N1[C@@H](C[C@@](O)([C@@H]2C=CCC=C12)C)C(C)C)C
Title of publication	Crystal structure of (2RS,4SR,4aSR)-1-acetyl-2-(1-methylethyl)-4-hydroxy- 4-methyl-1,2,3,4,4a,7-hexahydroquinoline, C~15~H~22~NO~2~
Authors of publication	Gross, S.; Brüdgam, I.; Hartl, H.; Reißig, H.-U.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2004
Journal volume	219
Journal issue	1
Pages of publication	53 - 54
a	9.6435 ± 0.0013 Å
b	8.75 ± 0.0011 Å
c	16.666 ± 0.002 Å
α	90°
β	103.733 ± 0.002°
γ	90°
Cell volume	1366.1 ± 0.3 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 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
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202018 (current)	2017-10-14	cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	8100015.cif
176728	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.	8100015.cif
106804	2014-03-17	cif/8/10/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8100015.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8100015.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.	8100015.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.	8100015.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/'	8100015.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8100015.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.	8100015.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)	8100015.cif