Crystallography Open Database

Information card for entry 1506151

Preview

Coordinates	1506151.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H26 N2 O6
Calculated formula	C20 H26 N2 O6
SMILES	CC(C)(C)OC(=O)N1CC[C@@]23[C@@H]1c1c(cco1)[C@@H]2[C@H](C(=O)N(C3)C)C(=O)OC.CC(C)(C)OC(=O)N1CC[C@]23[C@H]1c1c(cco1)[C@H]2[C@@H](C(=O)N(C3)C)C(=O)OC
Title of publication	Generation of N-acyliminium ions via intramolecular conjugate addition reactions: a strategy for the total synthesis of nakadomarin A.
Authors of publication	Nilson, Mark G.; Funk, Raymond L.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	17
Pages of publication	3833 - 3836
a	18.465 ± 0.006 Å
b	9.25 ± 0.003 Å
c	12.676 ± 0.004 Å
α	90°
β	110.308 ± 0.006°
γ	90°
Cell volume	2030.5 ± 1.1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0466
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.0994
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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.	1506151.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506151.cif
48039	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506151 via cif-deposit CGI script.	1506151.cif