Crystallography Open Database

Information card for entry 1504905

Preview

Coordinates	1504905.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H32 N2 O5 Si2
Calculated formula	C19 H32 N2 O5 Si2
SMILES	C[Si](C)(C)O[C@]1([C@H]2[C@@H](CC(=O)[C@@H]1[C@H]1[C@@H]2N(C(=O)[C@@H]1C#N)C)O[Si](C)(C)C)OC.C[Si](C)(C)O[C@@]1([C@@H]2[C@H](CC(=O)[C@H]1[C@@H]1[C@H]2N(C(=O)[C@H]1C#N)C)O[Si](C)(C)C)OC
Title of publication	A concise approach to a gelsemine core structure using an oxygen to carbon bridge swapping strategy.
Authors of publication	Tchabanenko, Kirill; Simpkins, Nigel S.; Male, Louise
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	21
Pages of publication	4747 - 4750
a	15.8689 ± 0.0008 Å
b	6.8068 ± 0.0003 Å
c	21.1152 ± 0.0008 Å
α	90°
β	92.689 ± 0.003°
γ	90°
Cell volume	2278.28 ± 0.18 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1233
Residual factor for significantly intense reflections	0.0723
Weighted residual factors for significantly intense reflections	0.1263
Weighted residual factors for all reflections included in the refinement	0.1517
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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.	1504905.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504905.cif
42450	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504905 via cif-deposit CGI script.	1504905.cif