Crystallography Open Database

Information card for entry 4023176

Preview

Structure parameters

Formula	C15 H15 Cl O
Calculated formula	C15 H15 Cl O
SMILES	Clc1ccc([C@H]2[C@@H]([C@@H]3C=C[C@H]2C3)C(=O)C)cc1
Title of publication	Oxazaborolidinone-Catalyzed Enantioselective Diels-Alder Reaction of Acyclic α,β-Unsaturated Ketones
Authors of publication	Ram Shanker Singh; Shinya Adachi; Fumi Tanaka; Toyonao Yamauchi; Chieko Inui; Toshiro Harada
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	212 - 218
a	8.066 ± 0.0009 Å
b	28.263 ± 0.002 Å
c	5.5141 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1257 ± 0.2 Å³
Cell temperature	198.1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for all reflections included in the refinement	0.1024
Goodness-of-fit parameter for all reflections included in the refinement	0.523
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4023176.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4023176.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4023176.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4023176.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.	4023176.cif
762	2009-06-20	cif/4/: Adding CIFs from the J-Org-Chem-2008 deposition.	4023176.cif