Crystallography Open Database

Information card for entry 4028713

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Structure parameters

Formula	C35 H56 O5 Si2
Calculated formula	C35 H56 O5 Si2
SMILES	[Si](OC[C@H]1O[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)CC=C)(C)(C)C(C)(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	8.785 ± 0.0003 Å
b	10.6361 ± 0.0004 Å
c	38.731 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	3619 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0866
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.0933
Weighted residual factors for all reflections included in the refinement	0.1001
Goodness-of-fit parameter for all reflections included in the refinement	0.928
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.	4028713.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.	4028713.cif
94956	2014-01-28	cif/ Adding structures of 4028713 via cif-deposit CGI script.	4028713.cif