Crystallography Open Database

Information card for entry 1504687

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Structure parameters

Formula	C17 H28 O4
Calculated formula	C17 H28 O4
SMILES	O1OC2(CCC31OOC1(CC3)CCCCC1)CCCCC2
Title of publication	Synthesis of spiro-bisperoxyketals.
Authors of publication	Ghorai, Prasanta; Dussault, Patrick H.; Hu, Chunhua
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	12
Pages of publication	2401 - 2404
a	24.6936 ± 0.0011 Å
b	6.3812 ± 0.0003 Å
c	10.2586 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1616.5 ± 0.12 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	54
Hermann-Mauguin space group symbol	P c c a
Hall space group symbol	-P 2a 2ac
Residual factor for all reflections	0.0405
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	1504687.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.	1504687.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504687.cif
42288	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504687 via cif-deposit CGI script.	1504687.cif