Crystallography Open Database

Information card for entry 8101052

Preview

Coordinates	8101052.cif

Structure parameters

Formula	C17 H22 Br2 O6
Calculated formula	C17 H22 Br2 O6
SMILES	Br[C@H]1CCC[C@@H]2C[C@H]3[C@@H](O[C@H]4[C@@]12[C@](Br)([C@@]34C(=O)OC)C(=O)OC)OC.Br[C@@H]1CCC[C@H]2C[C@@H]3[C@H](O[C@@H]4[C@]12[C@@](Br)([C@]34C(=O)OC)C(=O)OC)OC
Title of publication	Crystal structure of dimethyl (1R,2R,3S,4R,6R,7R,9R,13R)-2, 13-dibromo-6-methoxy-5-oxatetracyclo[7.4.0.0^1,4^.0^3,7^]tridecane- 2,3-dicarboxylate, C~17~H~22~Br~2~O~6~
Authors of publication	Peters, Eva-Maria; Peters, Karl; Neumann, Matthias; Tochtermann, Werner
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2001
Journal volume	216
Journal issue	3
Pages of publication	469 - 470
a	12.207 ± 0.001 Å
b	14.06 ± 0.001 Å
c	12.402 ± 0.001 Å
α	90°
β	118.659 ± 0.006°
γ	90°
Cell volume	1867.8 ± 0.3 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/c 1
Hall space group symbol	-P 2ybc
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.	8101052.cif
103187	2014-02-27	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8101052.cif
100679	2014-02-06	cif/8/ (antanas@lokys.ibt.lt) Adding paper volume.	8101052.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8101052.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.	8101052.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.	8101052.cif
71	2008-02-01	20 CIFs fixed	8101052.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/'	8101052.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8101052.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.	8101052.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)	8101052.cif