Crystallography Open Database

Information card for entry 4025899

Preview

Coordinates	4025899.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H29 Cl2 N O4
Calculated formula	C33 H29 Cl2 N O4
SMILES	Clc1ccc(C2C3=C(Oc4n(c5c(c(=O)c24)cc(Cl)cc5)c2ccccc2)CC(CC3=O)(C)C)cc1.O=C(C)C
Title of publication	Reactivity of Functionalized N,S-Ketene Acetal: Regioselective Construction of Tetrahydrobenzo[b]pyran and Chromeno[2,3-b]quinoline Derivatives
Authors of publication	Ming Li; Yan-Li Hou; Li-Rong Wen; Fu-Meng Gong
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	8522 - 8532
a	11.6971 ± 0.0013 Å
b	14.5521 ± 0.0015 Å
c	17.317 ± 0.002 Å
α	90°
β	95.522 ± 0.002°
γ	90°
Cell volume	2934 ± 0.6 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 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
Residual factor for all reflections	0.1718
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1443
Weighted residual factors for all reflections included in the refinement	0.1993
Goodness-of-fit parameter for all reflections included in the refinement	1
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
178437 (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 4/02/58.	4025899.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025899.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4025899.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' ) &	4025899.cif
11704	2011-02-16	../uploads/cif-deposit/cod/cif Adding structures of 4025899 via cif-deposit CGI script.	4025899.cif