Crystallography Open Database

Information card for entry 4028710

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Structure parameters

Formula	C10 H14 O4
Calculated formula	C10 H14 O4
SMILES	O1C=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	8.4976 ± 0.0005 Å
b	5.2988 ± 0.0003 Å
c	11.0339 ± 0.0007 Å
α	90°
β	93.476 ± 0.005°
γ	90°
Cell volume	495.91 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0464
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0595
Weighted residual factors for all reflections included in the refinement	0.062
Goodness-of-fit parameter for all reflections included in the refinement	0.957
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.	4028710.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.	4028710.cif
94951	2014-01-28	cif/ Adding structures of 4028710 via cif-deposit CGI script.	4028710.cif