Crystallography Open Database

Information card for entry 4023970

Preview

Coordinates	4023970.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H17 Cl O2
Calculated formula	C15 H17 Cl O2
Title of publication	Organocatalytic Sequential One-Pot Double Cascade Asymmetric Synthesis of Wieland-Miescher Ketone Analogues from a Knoevenagel/Hydrogenation/Robinson Annulation Sequence: Scope and Applications of Organocatalytic Biomimetic Reductions
Authors of publication	Dhevalapally B. Ramachary; Mamillapalli Kishor
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	5056 - 5068
a	21.065 ± 0.011 Å
b	5.735 ± 0.003 Å
c	24.155 ± 0.013 Å
α	90°
β	108.357 ± 0.008°
γ	90°
Cell volume	2770 ± 3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.074
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1197
Weighted residual factors for all reflections included in the refinement	0.1319
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
178418 (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 4/02/39.	4023970.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4023970.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4023970.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4023970.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.	4023970.cif
823	2009-09-25	cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications.	4023970.cif