Crystallography Open Database

Information card for entry 7220488

7220487 << 7220488 >> 7220489

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Structure parameters

Formula	C19 H35 I O4 S
Calculated formula	C19 H35 I O4 S
SMILES	C(=C\[C@H]1CC[C@@H]([C@@H](CC(=O)OC(C)(C)C)O1)OS(C)(C)C(C)(C)C)/I.C(=C\[C@@H]1CC[C@H]([C@H](CC(=O)OC(C)(C)C)O1)OS(C)(C)C(C)(C)C)/I
Title of publication	Synthesis of Biologically Active Natural Products, Aspergillides A and B, Entirely from Biomass Derived Platform Chemicals
Authors of publication	Koh, Peng-Fei; Loh, Teck Peng
Journal of publication	Green Chem.
Year of publication	2015
a	10.4883 ± 0.0007 Å
b	11.9211 ± 0.0007 Å
c	20.6101 ± 0.0014 Å
α	93.874 ± 0.004°
β	92.989 ± 0.004°
γ	115.747 ± 0.003°
Cell volume	2306.2 ± 0.3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1032
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1277
Weighted residual factors for all reflections included in the refinement	0.1466
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7220488.cif
136939	2015-05-19	cif/ Adding structures of 7220488 via cif-deposit CGI script.	7220488.cif