Crystallography Open Database

Information card for entry 8101253

Preview

Coordinates	8101253.cif
External links	PubChem

Structure parameters

Common name	3aS^^.4S^^7aR^*^-4-Ethoxy-3a,7a-dihydro-3,7-diphenyl-4H-1,5-dioxa-2,6-diaza- indene
Formula	C19 H18 N2 O3
Calculated formula	C19 H18 N2 O3
SMILES	O1N=C([C@@H]2[C@H](ON=C([C@H]12)c1ccccc1)OCC)c1ccccc1.O1N=C([C@H]2[C@@H](ON=C([C@@H]12)c1ccccc1)OCC)c1ccccc1
Title of publication	Crystal structure of 3a<i>S</i>,4<i>S</i>,7a<i>R</i>*-4-ethoxy-3a, 7a-dihydro-3,7-diphenyl-4<i>H</i>-1,5-dioxa-2,6-diaza-indene, C~19~H~18~N~2~O~3~
Authors of publication	Schmidt, E.; Reißig, H.-U.; Rademacher, O.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2000
Journal volume	215
Journal issue	2
Pages of publication	283 - 284
a	15.957 ± 0.003 Å
b	7.958 ± 0.002 Å
c	26.041 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3307 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
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.	8101253.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	8101253.cif
102816	2014-02-23	cif/8/10/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8101253.cif
100676	2014-02-06	cif/8/ (antanas@lokys.ibt.lt) Adding volume number.	8101253.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8101253.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' ) &	8101253.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.	8101253.cif
34	2008-01-27	Correcting 10 more trivial syntax errors in CIF files.	8101253.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/'	8101253.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8101253.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.	8101253.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)	8101253.cif