Crystallography Open Database

Information card for entry 1515498

Preview

Coordinates	1515498.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H31 I2 N O4 S
Calculated formula	C21 H31 I2 N O4 S
SMILES	c1(ccc(cc1)C)S(=O)(=O)N1[C@H](CCI)C[C@]2(COC(C)(C)O2)[C@@H]1CCCCI.c1(ccc(cc1)C)S(=O)(=O)N1[C@@H](CCI)C[C@@]2(COC(C)(C)O2)[C@H]1CCCCI
Title of publication	Phosphine-catalyzed one-pot isomerization of 3-alkynoates and [2 + 3]-cycloaddition with imines: formal synthesis of Securinega alkaloid (±)-allosecurinine
Authors of publication	Sampath, Magesh; Lee, Pei-Ying Beatrix; Loh, Teck-Peng
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	10
Pages of publication	1988
a	29.1152 ± 0.0008 Å
b	11.5743 ± 0.0003 Å
c	15.8437 ± 0.0004 Å
α	90°
β	114.799 ± 0.001°
γ	90°
Cell volume	4846.8 ± 0.2 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0471
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.072
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1515498.cif
111838	2014-04-28	cif/ Adding structures of 1515498 via cif-deposit CGI script.	1515498.cif