Crystallography Open Database

Information card for entry 4028709

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Structure parameters

Formula	C10 H16 O5
Calculated formula	C10 H16 O5
SMILES	O[C@H]1O[C@H]2[C@H](O[C@@H]3OC(O[C@H]23)(C)C)CC1
Title of publication	Total Synthesis of Herbicidin C and Aureonuclemycin: Impasses and New Avenues
Authors of publication	Dominik Hager; Christian Paulitz; Jörg Tiebes; Peter Mayer; Dirk Trauner
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	10784 - 10801
a	6.0447 ± 0.0003 Å
b	6.9522 ± 0.0004 Å
c	7.2801 ± 0.0005 Å
α	72.905 ± 0.004°
β	71.641 ± 0.003°
γ	69.728 ± 0.004°
Cell volume	266.45 ± 0.03 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0411
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	4028709.cif
178466	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 4/02/87.	4028709.cif
94950	2014-01-28	cif/ Adding structures of 4028709 via cif-deposit CGI script.	4028709.cif