Crystallography Open Database

Information card for entry 1507644

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Structure parameters

Formula	C22 H22 O5
Calculated formula	C22 H22 O5
SMILES	O1C2(C[C@@](C(=O)OC)(c3ccccc3)[C@@H]1c1ccc(cc1)C(=O)OC)CC2.O1C2(C[C@](C(=O)OC)(c3ccccc3)[C@H]1c1ccc(cc1)C(=O)OC)CC2
Title of publication	Palladium-Catalyzed Synthesis of 4-Oxaspiro[2.4]heptanes via Central Attack of Oxygen Nucleophiles to π-Allylpalladium Intermediates.
Authors of publication	Shintani, Ryo; Ito, Tomoaki; Hayashi, Tamio
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	9
Pages of publication	2410 - 2413
a	8.28074 ± 0.00015 Å
b	10.78047 ± 0.00019 Å
c	41.173 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3675.52 ± 0.12 Å³
Cell temperature	93.1 K
Ambient diffraction temperature	93 ± 1 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for all reflections included in the refinement	0.144
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
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.	1507644.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.	1507644.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507644.cif
57601	2012-05-18	cif/ Adding structures of 1507644 via cif-deposit CGI script.	1507644.cif