Crystallography Open Database

Information card for entry 1503110

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Structure parameters

Formula	C18 H24 O5
Calculated formula	C18 H24 O5
SMILES	O(c1cc(cc(=O)c2c1CCC2)C(=O)OCC)CC(C)(C)CO
Title of publication	Intramolecular Diels-Alder reactions of cyclopropenone ketals.
Authors of publication	Patel, Paresma R.; Boger, Dale L.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	15
Pages of publication	3540 - 3543
a	7.4222 ± 0.0015 Å
b	9.2295 ± 0.0018 Å
c	13.544 ± 0.003 Å
α	85 ± 0.03°
β	74.87 ± 0.03°
γ	84.77 ± 0.03°
Cell volume	890 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1396
Residual factor for significantly intense reflections	0.0805
Weighted residual factors for significantly intense reflections	0.1532
Weighted residual factors for all reflections included in the refinement	0.1776
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
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.	1503110.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.	1503110.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503110.cif
37018	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503110 via cif-deposit CGI script.	1503110.cif