Crystallography Open Database

Information card for entry 5000304

Preview

Coordinates	5000304.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H22 Cr O5 Si
Calculated formula	C17 H22 Cr O5 Si
SMILES	[Cr]12345([c]67[c]5([C@H](O[Si](C)(C)C)C([C@@H]6O)(C)C)[cH]4[cH]3[cH]2[cH]17)(C#[O])(C#[O])C#[O].[Cr]12345([c]67[c]5([C@@H](O[Si](C)(C)C)C([C@H]6O)(C)C)[cH]4[cH]3[cH]2[cH]17)(C#[O])(C#[O])C#[O]
Title of publication	Stereocontrolled [3 + 2] Annulations with Arene Chromium Tricarbonyl Complexes: Construction of Spirocyclic Compounds Related to Fredericamycin A
Authors of publication	Moser, William H.; Zhang, Jian; Lecher, Carl S.; Frazier, Tracy L.; Pink, Maren
Journal of publication	Organic Letters
Year of publication	2002
Journal volume	4
Journal issue	12
Pages of publication	1981 - 1984
a	6.4814 ± 0.0002 Å
b	10.6477 ± 0.0004 Å
c	13.9211 ± 0.0005 Å
α	98.761 ± 0.001°
β	91.012 ± 0.001°
γ	104.237 ± 0.001°
Cell volume	918.83 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0487
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.0942
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
178217 (current)	2016-03-16	cif/5/00/ (antanas@kurmis) Adding full bibliography and additional information from the original publication for entry 5000304.	5000304.cif
176451	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 5.	5000304.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	5000304.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	5000304.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	5000304.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' ) &	5000304.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.	5000304.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/'	5000304.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	5000304.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.	5000304.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)	5000304.cif