Crystallography Open Database

Information card for entry 8101162

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Coordinates	8101162.cif
External links	ChemSpider; PubChem

Structure parameters

Formula	C16 H20 Br N O4
Calculated formula	C16 H20 Br N O4
SMILES	Br[C@@H]1CON(Cc2ccccc2)[C@@H](C1=O)[C@@H]1OC(OC1)(C)C
Title of publication	Crystal structure of (3R,5R,4'S)-2-benzyl-5-bromo-3-(2',2'-dimethyl- 1',3'-dioxolan-4'-yl)-3,4,5,6-tetrahydro-2H-1,2-oxazin-4-one, C~16~H~20~BrNO~4~
Authors of publication	Pulz, R.; Schade, W.; Reißig, H.-U.; Rademacher, O.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2000
Journal volume	215
Journal issue	1
Pages of publication	73 - 74
a	6.0534 ± 0.001 Å
b	11.703 ± 0.004 Å
c	22.88 ± 0.009 Å
α	90 ± 0.05°
β	90 ± 0.05°
γ	90 ± 0.05°
Cell volume	1620.8 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0944
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8101162.cif
202018	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.	8101162.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	8101162.cif
102815	2014-02-23	cif/8/10/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8101162.cif
100616	2014-02-06	cif/8/10/ (antanas@lokys.ibt.lt) Adding volume number.	8101162.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8101162.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	8101162.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.	8101162.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/'	8101162.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8101162.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.	8101162.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)	8101162.cif