Crystallography Open Database

Information card for entry 1505817

Preview

Coordinates	1505817.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H24 N2 O5 S
Calculated formula	C18 H24 N2 O5 S
SMILES	S(=O)(=O)(N1C[C@]2([C@H](CC1)CC(=O)OCC)C(=O)NCC2)c1ccccc1.S(=O)(=O)(N1C[C@@]2([C@@H](CC1)CC(=O)OCC)C(=O)NCC2)c1ccccc1
Title of publication	Stereoselective furan-iminium cation cyclization in the construction of the core structure of manzamine A.
Authors of publication	Tokumaru, Kazuyuki; Arai, Shigeru; Nishida, Atsushi
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	1
Pages of publication	27 - 30
a	19.286 ± 0.002 Å
b	8.198 ± 0.002 Å
c	12.114 ± 0.002 Å
α	90°
β	98.967 ± 0.01°
γ	90°
Cell volume	1891.9 ± 0.6 Å³
Cell temperature	298.2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for all reflections included in the refinement	0.0609
Goodness-of-fit parameter for all reflections included in the refinement	1.706
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1505817.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505817.cif
47763	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505817 via cif-deposit CGI script.	1505817.cif