Crystallography Open Database

Information card for entry 8101083

Preview

Coordinates	8101083.cif
External links	ChemSpider

Structure parameters

Formula	C25 H25 N O3
Calculated formula	C25 H25 N O3
SMILES	C(C)O[C@@H]1[C@H]([C@@H](C(=NO1)c1ccccc1)[C@H](c1ccccc1)O)c1ccccc1.C(C)O[C@H]1[C@@H]([C@H](C(=NO1)c1ccccc1)[C@@H](c1ccccc1)O)c1ccccc1
Title of publication	Crystal structure of (4S,5R,6S)-6-ethoxy-4-[(1R)-(1-hydroxy-1- phenyl)methyl]-3,5-diphenyl-5,6-dihydro-4H-1,2-oxazine, C~25~H~25~NO~3~
Authors of publication	Hartl, H.; Brüdgam, I.; Reissig, H.-U.; Buchholz, M.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2001
Journal volume	216
Journal issue	4
Pages of publication	591 - 592
a	7.8805 ± 0.0005 Å
b	9.5857 ± 0.0006 Å
c	14.4571 ± 0.0009 Å
α	75.401 ± 0.001°
β	89.526 ± 0.001°
γ	82.481 ± 0.001°
Cell volume	1047.4 ± 0.11 Å³
Cell temperature	223 K
Ambient diffraction temperature	223 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
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.	8101083.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	8101083.cif
103190	2014-02-27	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8101083.cif
100679	2014-02-06	cif/8/ (antanas@lokys.ibt.lt) Adding paper volume.	8101083.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8101083.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' ) &	8101083.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.	8101083.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/'	8101083.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8101083.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.	8101083.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)	8101083.cif