Crystallography Open Database

Information card for entry 4024747

Preview

Coordinates	4024747.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H59 Br4 N10 O6 Si2
Calculated formula	C50 H59 Br4 N10 O6 Si2
SMILES	Brc1cc(n(c1Br)COCC[Si](C)(C)C)C(=O)N1N2C3=NCc4c(cccc4)CN3C(=O)[C@@H]2C[C@@H](C1)[C@@H]1CN(N2[C@@H](C1)C(=O)N1C2=NCc2c(C1)cccc2)C(=O)c1n(c(Br)c(Br)c1)COCC[Si](C)(C)C.Brc1cc(n(c1Br)COCC[Si](C)(C)C)C(=O)N1N2C3=NCc4c(cccc4)CN3C(=O)[C@H]2C[C@H](C1)[C@H]1CN(N2[C@H](C1)C(=O)N1C2=NCc2c(C1)cccc2)C(=O)c1n(c(Br)c(Br)c1)COCC[Si](C)(C)C
Title of publication	Exploring Symmetry-Based Logic for a Synthesis of Palau'amine
Authors of publication	Qingyi Li; Paul Hurley; Hui Ding; Andrew G. Roberts; Radha Akella; Patrick G. Harran
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	5909 - 5919
a	10.888 ± 0.005 Å
b	15.141 ± 0.005 Å
c	19.004 ± 0.005 Å
α	77.543 ± 0.005°
β	89.825 ± 0.005°
γ	73.373 ± 0.005°
Cell volume	2925.5 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0783
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.1724
Weighted residual factors for all reflections included in the refinement	0.2314
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178426 (current)	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 4/02/47.	4024747.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4024747.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4024747.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4024747.cif
948	2010-01-19	cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition.	4024747.cif