Crystallography Open Database

Information card for entry 8100959

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Coordinates	8100959.cif
External links	ChemSpider

Structure parameters

Formula	C15 H22 O3
Calculated formula	C15 H22 O3
SMILES	O1C(=O)[C@@H](C[C@@]21C(=O)CCC=CCCCCC2)C
Title of publication	Crystal structure of (3R,5R)-(+)-3-methyl-1-oxa-spiro[4.10]pentadec- 9-en-2,6-dione, (OCOCHCH~3~CH~2~)(C)(COC~9~H~16~)
Authors of publication	Peters, Eva-Maria; Peters, Karl; Seyberlich, Birgit; Tochtermann, Werner
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2001
Journal volume	216
Journal issue	2
Pages of publication	225 - 226
a	8.115 ± 0.001 Å
b	8.706 ± 0.001 Å
c	19.989 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1412.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
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.	8100959.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	8100959.cif
103185	2014-02-27	cif/8/10/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8100959.cif
100679	2014-02-06	cif/8/ (antanas@lokys.ibt.lt) Adding paper volume.	8100959.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8100959.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.	8100959.cif
813	2009-08-09	Last eleven files fixed for chem formulae Minor syntax error also fixed for 7051325.cif Syntax error fixed and symops added for 8100831.cif	8100959.cif
32	2008-01-27	Correcting trivial syntax errors in 10 more entries.	8100959.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/'	8100959.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8100959.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.	8100959.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)	8100959.cif