Crystallography Open Database

Information card for entry 4114121

Preview

Coordinates	4114121.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(tert-Butyldimethylsilanyloxymethyl)-4-(2,2-dichlorovinyl)- 6-oxabicyclo[3.2.1]octan-7-one
Formula	C16 H26 Cl2 O3 Si
Calculated formula	C16 H26 Cl2 O3 Si
SMILES	[C@@H]12[C@H](C[C@H]([C@@H](OC1=O)C2)C=C(Cl)Cl)CO[Si](C)(C)C(C)(C)C.[C@H]12[C@@H](C[C@@H]([C@H](OC1=O)C2)C=C(Cl)Cl)CO[Si](C)(C)C(C)(C)C
Title of publication	Conformational Control in Activation of an Enediyne
Authors of publication	M. F. Semmelhack; Lingyun Wu; Robert A. Pascal; Douglas M. Ho
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	10496 - 10497
a	27.6648 ± 0.0005 Å
b	6.4448 ± 0.0001 Å
c	10.6563 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1899.96 ± 0.06 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for all reflections	0.117
Weighted residual factors for significantly intense reflections	0.1055
Goodness-of-fit parameter for all reflections	1.044
Goodness-of-fit parameter for significantly intense reflections	1.044
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
178912 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/41.	4114121.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114121.cif
67403	2012-09-25	cif/ Adding structures of 4114121 via cif-deposit CGI script.	4114121.cif