Crystallography Open Database

Information card for entry 1502293

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Structure parameters

Formula	C13 H20 O3
Calculated formula	C13 H20 O3
SMILES	O1[C@@H](C2CCCCC2)[C@H](C(=CC1=O)OC)C
Title of publication	Indium(III)-catalyzed asymmetric hetero-Diels-Alder reaction of Brassard-type diene with aliphatic aldehydes.
Authors of publication	Lin, Lili; Kuang, Yulong; Liu, Xiaohua; Feng, Xiaoming
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	15
Pages of publication	3868 - 3871
a	5.1581 ± 0.0012 Å
b	9.443 ± 0.002 Å
c	12.776 ± 0.003 Å
α	90°
β	94.844 ± 0.016°
γ	90°
Cell volume	620.1 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1002
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.125
Goodness-of-fit parameter for all reflections included in the refinement	0.911
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1502293.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1502293.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502293.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502293.cif
35596	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502293 via cif-deposit CGI script.	1502293.cif