Crystallography Open Database

Information card for entry 4027002

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Structure parameters

Common name	Alphatriol
Formula	C10 H16 O5
Calculated formula	C10 H16 O5
SMILES	O1[C@H]([C@@H]([C@@H](O)C=C[C@@H](O)CCC1=O)O)C
Title of publication	The Total Synthesis and Structural Revision of Stagonolide D
Authors of publication	Paresh M. Vadhadiya; Vedavati G. Puranik; C. V. Ramana
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2169 - 2175
a	7.5846 ± 0.0007 Å
b	5.833 ± 0.0005 Å
c	11.8172 ± 0.0011 Å
α	90°
β	90.213 ± 0.002°
γ	90°
Cell volume	522.8 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0337
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0697
Weighted residual factors for all reflections included in the refinement	0.0713
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	4027002.cif
178449	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 4/02/70.	4027002.cif
81070	2013-04-14	cif/ Adding structures of 4027002 via cif-deposit CGI script.	4027002.cif