Crystallography Open Database

Information card for entry 4029617

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Structure parameters

Formula	C9 H10 O3
Calculated formula	C9 H10 O3
SMILES	O1CC(=O)CCCCC#CC1=O
Title of publication	Fragmentation of Bicyclic γ-Silyloxy-β-hydroxy-α-diazolactones as an Approach to Ynolides.
Authors of publication	Bayir, Ali; Brewer, Matthias
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	13
Pages of publication	6037 - 6046
a	9.1941 ± 0.0014 Å
b	6.6988 ± 0.001 Å
c	13.353 ± 0.002 Å
α	90°
β	98.298 ± 0.002°
γ	90°
Cell volume	813.8 ± 0.2 Å³
Cell temperature	135 ± 2 K
Ambient diffraction temperature	135 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0424
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.1071
Weighted residual factors for all reflections included in the refinement	0.1111
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4029617.cif
178475	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/96.	4029617.cif
119180	2014-07-05	cif/ Updating files of 4029617 Original log message: Adding full bibliography for 4029617.cif.	4029617.cif
116479	2014-06-13	cif/ Adding structures of 4029617 via cif-deposit CGI script.	4029617.cif