Crystallography Open Database

Information card for entry 1514752

Preview

Coordinates	1514752.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H97 N O6 S Si9
Calculated formula	C47 H97 N O6 S Si9
SMILES	c1(ccc(cc1)C)S(=O)(=O)N(Cc1ccccc1)[C@H](C)[C@@H]([C@H](C)[C@@H]([C@H](C)[C@H](CC(=O)C)O[Si](C)(C)C)O[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)O[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C.c1(ccc(cc1)C)S(=O)(=O)N(Cc1ccccc1)[C@@H](C)[C@H]([C@@H](C)[C@H]([C@@H](C)[C@@H](CC(=O)C)O[Si](C)(C)C)O[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)O[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C
Title of publication	Controlling stereochemistry in polyketide synthesis: 1,3- vs. 1,2-asymmetric induction in methyl ketone aldol additions to β-super siloxy aldehydes
Authors of publication	Brady, Patrick B.; Albert, Brian J.; Akakura, Matsujiro; Yamamoto, Hisashi
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	8
Pages of publication	3223
a	13.583 ± 0.004 Å
b	15.995 ± 0.005 Å
c	16.961 ± 0.005 Å
α	110.618 ± 0.007°
β	111.892 ± 0.006°
γ	93.2 ± 0.006°
Cell volume	3125.1 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.162
Residual factor for significantly intense reflections	0.0691
Weighted residual factors for significantly intense reflections	0.1018
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	0.726
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514752.cif
110246	2014-04-18	cif/ Adding structures of 1514752 via cif-deposit CGI script.	1514752.cif