Crystallography Open Database

Information card for entry 2009633

2009632 << 2009633 >> 2009634

Preview

Coordinates	2009633.cif
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	trans,syn,cis-1-acetoxytricyclo[7.4.0.0^2,7^]tridecan-8-one
Formula	C15 H22 O3
Calculated formula	C15 H22 O3
SMILES	O=C1[C@@H]2[C@](OC(=O)C)([C@H]3[C@H]1CCCC3)CCCC2.O=C1[C@H]2[C@@](OC(=O)C)([C@@H]3[C@@H]1CCCC3)CCCC2
Title of publication	Stereochemistry of transposition reactions involving polycyclic methylenecyclobutanol derivatives
Authors of publication	Ianelli, S.; Nardelli, M.; Belletti, D.; Brosse, N.; Jamart-Grégoire, B.; Caubère, P.
Journal of publication	Acta Crystallographica, Section C: Crystal Structure Communications
Year of publication	1994
Journal volume	50
Journal issue	4
Pages of publication	569 - 574
a	11.902 ± 0.006 Å
b	11.952 ± 0.005 Å
c	9.38 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1334 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P 21 c n
Hall space group symbol	P -2n 2a
Residual factor for all reflections	0.0445
Residual factor for significantly intense reflections	0.0245
Weighted residual factors for significantly intense reflections	0.0471
Goodness-of-fit parameter for all reflections	0.852
Goodness-of-fit parameter for significantly intense reflections	0.976
Diffraction radiation wavelength	0.7093 Å
Diffraction radiation type	MoKα~1~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301791 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/00 Each referenced PubChem compound corresponds to the full crystal structure.	2009633.cif
180617	2016-03-30	cif/2/00/ (antanas@echidna.ibt.lt) Updating bibliography and adding additional information from the original publication to entries 2009633, 2009634.	2009633.cif
31976	2012-01-03	cif/ Adding Hall spacegroup symbols to thos recently corrected COD entries where it was possible to derive the Hall symbol from symmetry operators.	2009633.cif
31972	2012-01-03	cif/ Removing asteriscs (symbols '*') from the names that could be easily processed by Perl, completing biliography in 1/1100665.cif, and manually fixing author names in some entries.	2009633.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2009633.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.	2009633.cif
481	2008-11-20	Changing volume number in numerous Acta Cryst. C published CIFs from 'C[0-9]?[0-9]' into '[0-9]?[0-9]'. This makes the COD CIF collection more uniform, and also helps the deposition scripts to spot potential duplicates more accurately. The command for this transformation was: for i in 2/.cif; \ do ( \ if grep -q '_journal_volume C' $i && \ grep -q '_journal_name_full .Acta Cryst' $i; \ then \ echo === $i ===; \ perl -i -pe 's/_journal_volume C/_journal_volume /' $i; \ perl -i -pe \ "s/_journal_name_full ./_journal_name_full 'Acta Crystallographica Section C'/" $i ; \ fi \ ) done	2009633.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/'	2009633.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	2009633.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.	2009633.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)	2009633.cif