Crystallography Open Database

Information card for entry 8101098

Preview

Coordinates	8101098.cif

Structure parameters

Formula	C15 H23 N O3
Calculated formula	C15 H23 N O3
SMILES	O[C@]1(CCCC2=CC(=C[C@H]([C@H]12)C(O)(C)C)C#N)C.O.O[C@@]1(CCCC2=CC(=C[C@@H]([C@@H]12)C(O)(C)C)C#N)C.O
Title of publication	Crystal structure of 4R,4aS,5S*-5-hydroxy-4-(1-hydroxy-1-methylethyl)- 5-methyl-4,4a,5,6,7,8-hexahydronaphthalene-2-carbonitrile—water (1/1), C~15~H~21~NO~2~ · H~2~O
Authors of publication	Rademacher, O.; Berndt, M.; Reissig, H.-U.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2001
Journal volume	216
Journal issue	4
Pages of publication	593 - 594
a	27.1475 ± 0.0001 Å
b	6.8323 ± 0.0003 Å
c	19.7939 ± 0.0005 Å
α	90°
β	125.85 ± 0.02°
γ	90°
Cell volume	2976.03 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
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.	8101098.cif
103190	2014-02-27	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8101098.cif
100679	2014-02-06	cif/8/ (antanas@lokys.ibt.lt) Adding paper volume.	8101098.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8101098.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.	8101098.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.	8101098.cif
48	2008-01-29	Fixing syntax errors in 38 more files. There might be a miscrepancy introduced into cifs-with-errors.lst.	8101098.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/'	8101098.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8101098.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.	8101098.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)	8101098.cif