Crystallography Open Database

Information card for entry 7105410

Preview

Coordinates	7105410.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Chemical name	1,3,3-Trimethylspiro[indoline-2,3'-[3H]naphth[2,1-b][1,4]oxazine]
Formula	C22 H20 N2 O
Calculated formula	C22 H20 N2 O
SMILES	c12ccc3ccccc3c1N=CC1(C(c3c(cccc3)N1C)(C)C)O2
Title of publication	Photochromism of spiropyrans and spirooxazines in the solid state: low temperature enhances photocoloration
Authors of publication	Harada, Jun; Kawazoe, Yuta; Ogawa, Keiichiro
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	15
Pages of publication	2593
a	17.275 ± 0.002 Å
b	16.559 ± 0.002 Å
c	12.2061 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	3491.6 ± 0.8 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 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
Residual factor for all reflections	0.0492
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1226
Weighted residual factors for all reflections included in the refinement	0.1284
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202017 (current)	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7105410.cif
180158	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 7/10/54.	7105410.cif
106525	2014-03-15	cif/ (saulius@koala.ibt.lt) Adding DOIs to those Chem. Comm. structure descriptions that did not have it before and that could be matched unambiguously. Unambiguously means: a) journal name is "like 'Chem%Com%'" in SQl parlour b) first author's last name is the same in COD and in PubMed b) publication year and first page are the same in COD and in PubMed database. The commands to change these files where: awk '{print $1, $2}' outputs/join-dois.tab \ \| xargs -i sh -c ' CODID=$(echo {} \| awk "{print \$1}"); DOI=$(echo {} \| awk "{print \$2}"); CODFILE=$(echo $CODID \| codid2file); if ! grep -q _journal_paper_doi $CODFILE; then ( set -x; echo _journal_paper_doi $DOI >> $CODFILE ); else echo $CODID already has DOI; fi' Some files that did not had new-line at the end had to be fixed afterwards (in the ~/struct/cod/cif/7 directory, a COD working copy): svn st \ \| awk '{print $2}' \ \| xargs cifparse -q 2> /dev/null \ \| awk -F"'" '{print $2}' \ \| xargs perl -i -pe 's/_journal_paper_doi/\n_journal_paper_doi/' The working copy containing 'outputs/join-dois.tab' was: Path: /home/saulius/struct/xyz-extraction/dois/chem-comm-refetched-from-pubmed URL: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction/dois/chem-comm-refetched-from-pubmed Repository Root: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction Repository UUID: 9acf3947-1f02-0410-ae2a-984b57ad209b Revision: 2871 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 2871 Last Changed Date: 2014-03-15 11:18:46 +0200 (Sat, 15 Mar 2014) Three conflicts in files 10/81/7108128.cif, 10/81/7108130.cif and 10/99/7109903.cif were resolved manually.	7105410.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105410.cif
1086	2010-04-11	cif/2/, cif/7/ Depositing CIFs from Acta-Cryst-C-2010_03/, Acta-Cryst-E-2010_03/ and Chem-Comm-2010_12-16/ processing directories.	7105410.cif