Crystallography Open Database

Information card for entry 7100407

Preview

Coordinates	7100407.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Common name	(1S,5S,7(3')S/1R,5R,7(3')R)-(1-Acetyl-5-methyl-6,8- dioxabicyclo(3.2.1)octane)-7-spiro-3'-(5'-bromo-1'-ethylindolin-2'-one)
Formula	C18 H20 Br N O4
Calculated formula	C18 H20 Br N O4
SMILES	Brc1ccc2N(C(=O)[C@]3(O[C@@]4(O[C@]3(CCC4)C(=O)C)C)c2c1)CC.Brc1ccc2N(C(=O)[C@@]3(O[C@]4(O[C@@]3(CCC4)C(=O)C)C)c2c1)CC
Title of publication	TiCl4 Catalyzed Tandem Construction of C-C and C-O Bonds: a Simple and One-Pot Atom-Economical Stereoselective Synthesis of Spiro-Oxindoles
Authors of publication	Deevi Basavaiah; Jamjanam Srivardhana Rao; Anumolu Jaganmohan Rao; Raju J. Reddy
Journal of publication	Chemical Communications
Year of publication	2005
a	12.5767 ± 0.0008 Å
b	9.3151 ± 0.0006 Å
c	15.5341 ± 0.0011 Å
α	90°
β	109.086 ± 0.001°
γ	90°
Cell volume	1719.8 ± 0.2 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301853 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure.	7100407.cif
180106	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/04.	7100407.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	7100407.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7100407.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' ) &	7100407.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.	7100407.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.	7100407.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/'	7100407.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7100407.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.	7100407.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)	7100407.cif