Crystallography Open Database

Information card for entry 4024775

Preview

Coordinates	4024775.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N-[rel-(3aR,9bS,10R,14S)-2,3,3a,6,7,8,9,9b,11,12,13,14-Dodecahydro-2,12-diethyl-1,3,11,13-tetraoxo-10H-4,9a[3',4']-endo-pyrrolo-9aH-benz[e]isoindol-4(1H)-yl]benzamide
Formula	C27 H29 N3 O5
Calculated formula	C27 H29 N3 O5
SMILES	N(C12[C@H]3[C@@H](C4(C(=C1)CCCC4)[C@@H]1C(=O)N(C(=O)[C@H]21)CC)C(=O)N(C3=O)CC)C(=O)c1ccccc1.N(C12[C@@H]3[C@H](C4(C(=C1)CCCC4)[C@H]1C(=O)N(C(=O)[C@@H]21)CC)C(=O)N(C3=O)CC)C(=O)c1ccccc1
Title of publication	Effect of Ring Size on the Exo/Endo Selectivity of a Thermal Double Cycloaddition of Fused Pyran-2-ones
Authors of publication	Krištof Kranjc; Franc Perdih; Marijan Kočevar
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	6303 - 6306
a	7.501 ± 0.0001 Å
b	14.6602 ± 0.0003 Å
c	21.9638 ± 0.0005 Å
α	90°
β	96.394 ± 0.001°
γ	90°
Cell volume	2400.25 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0886
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.137
Weighted residual factors for all reflections included in the refinement	0.1563
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
178426 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/47.	4024775.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4024775.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4024775.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' ) &	4024775.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.	4024775.cif
948	2010-01-19	cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition.	4024775.cif