Crystallography Open Database

Information card for entry 1513829

Preview

Coordinates	1513829.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H40 I N O5 Si2
Calculated formula	C23 H40 I N O5 Si2
SMILES	Ic1cccc2c1NC(=O)[C@@]2(O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)[C@@H](O)CO
Title of publication	A Convergent Synthesis of the Fully Elaborated Macrocyclic Core of TMC-95A.
Authors of publication	Coste, Alexis; Bayle, Alexandre; Marrot, Jérome; Evano, Gwilherm
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	5
Pages of publication	1306 - 1309
a	9.2285 ± 0.0004 Å
b	12.5843 ± 0.0005 Å
c	12.7057 ± 0.0005 Å
α	99.428 ± 0.002°
β	109.693 ± 0.002°
γ	94.741 ± 0.002°
Cell volume	1355.32 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0185
Residual factor for significantly intense reflections	0.0173
Weighted residual factors for significantly intense reflections	0.043
Weighted residual factors for all reflections included in the refinement	0.0607
Goodness-of-fit parameter for all reflections included in the refinement	1.213
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.	1513829.cif
106796	2014-03-16	cif/ Adding structures of 1513829, 1513830, 1513831 via cif-deposit CGI script.	1513829.cif