Crystallography Open Database

Information card for entry 7113435

Preview

Coordinates	7113435.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H45 N O Si
Calculated formula	C30 H45 N O Si
SMILES	[Si](n1c2[C@@]3(CC[C@H]4[C@@]([C@@H](O)CC[C@@]4([C@H]3Cc2c2ccccc12)C)(C=C)C)C)(C)(C)C(C)(C)C
Title of publication	Exploration of the biomimetic synthesis of indole-diterpene mycotoxins: an unexpected cascade reaction during the attempted synthesis of emindole SB
Authors of publication	Stephen Clark, J.; Myatt, James; Wilson, Claire; Roberts, Lee; Walshe, Nigel
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	13
Pages of publication	1546 - 1547
a	11.1741 ± 0.0004 Å
b	11.1741 ± 0.0004 Å
c	75.735 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	8189.4 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	179
Hermann-Mauguin space group symbol	P 65 2 2
Hall space group symbol	P 65 2 (0 0 1)
Residual factor for all reflections	0.1238
Residual factor for significantly intense reflections	0.0906
Weighted residual factors for significantly intense reflections	0.2428
Weighted residual factors for all reflections included in the refinement	0.2628
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7103718
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210645 (current)	2018-09-09	cif/7/ Updating bibliography in entries 7103718, 7113435. Marking entry 7113435 as a duplicate of entry 7103718.	7113435.cif
180248	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/34.	7113435.cif
115060	2014-06-02	cif/ Adding structures of 7113435 via cif-deposit CGI script.	7113435.cif