Crystallography Open Database

Information card for entry 1504943

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Structure parameters

Formula	C13 H14 O2
Calculated formula	C13 H14 O2
SMILES	O1[C@@](c2ccc(cc2)C)(CC(=O)C=C1)C
Title of publication	Cu(I)-catalyzed hetero-Diels-Alder reaction between Danishefsky-type siloxy dienes and ketones.
Authors of publication	Chen, I-Hon; Oisaki, Kounosuke; Kanai, Motomu; Shibasaki, Masakatsu
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	22
Pages of publication	5151 - 5154
a	6.31022 ± 0.00014 Å
b	8.28482 ± 0.00018 Å
c	20.7306 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1083.78 ± 0.04 Å³
Cell temperature	93.1 K
Number of distinct elements	3
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	0.0644
Weighted residual factors for all reflections included in the refinement	0.2311
Goodness-of-fit parameter for all reflections included in the refinement	0.953
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1504943.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1504943.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504943.cif
42485	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504943 via cif-deposit CGI script.	1504943.cif