Crystallography Open Database

Information card for entry 4028712

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Structure parameters

Formula	C10 H14 O5
Calculated formula	C10 H14 O5
SMILES	O1C(=O)CC[C@H]2O[C@@H]3OC(O[C@@H]3[C@@H]12)(C)C
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	7.1089 ± 0.0003 Å
b	7.2805 ± 0.0003 Å
c	20.2476 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1047.94 ± 0.07 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0521
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0686
Weighted residual factors for all reflections included in the refinement	0.0717
Goodness-of-fit parameter for all reflections included in the refinement	0.878
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.	4028712.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.	4028712.cif
94955	2014-01-28	cif/ Adding structures of 4028712 via cif-deposit CGI script.	4028712.cif