Crystallography Open Database

Information card for entry 4029605

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Structure parameters

Formula	C13 H20 O4
Calculated formula	C13 H20 O4
SMILES	O1[C@@H]([C@@H]2OC(=O)[C@H]([C@@H]2C1=O)C)CCCCCC
Title of publication	Total synthesis of (-)-dihydrosporothriolide utilizing an indium-mediated reformatsky-claisen rearrangement.
Authors of publication	Ishihara, Jun; Tsuru, Hiroaki; Hatakeyama, Susumi
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	12
Pages of publication	5908 - 5913
a	9.981 ± 0.013 Å
b	8.448 ± 0.01 Å
c	15.97 ± 0.02 Å
α	90°
β	103.21 ± 0.02°
γ	90°
Cell volume	1311 ± 3 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation wavelength	0.71075 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.	4029605.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.	4029605.cif
119192	2014-07-05	cif/ Updating files of 4029605 Original log message: Adding full bibliography for 4029605.cif.	4029605.cif
116451	2014-06-12	cif/ Adding structures of 4029605 via cif-deposit CGI script.	4029605.cif