Crystallography Open Database

Information card for entry 4026716

Preview

Coordinates	4026716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H53 N6 O10.5
Calculated formula	C28 H46 N6 O10.5
SMILES	N=C(N)NCCCC[C@H](NC(=O)c1ccccc1)C(=O)N1C/C(=C\C)[C@H]([C@H]1C(=O)N[C@H](C(=O)O)CC(C)C)C.O.O.O.O.O.O
Title of publication	An Ester Enolate-Claisen Rearrangement Route to Substituted 4-Alkylideneprolines. Studies toward a Definitive Structural Revision of Lucentamycin A
Authors of publication	Sujeewa Ranatunga; Jinsoo S. Kim; Ujjwal Pal; Juan R. Del Valle
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	8962 - 8976
a	27.166 ± 0.0014 Å
b	7.5426 ± 0.0004 Å
c	17.829 ± 0.0009 Å
α	90°
β	108.241 ± 0.003°
γ	90°
Cell volume	3469.6 ± 0.3 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0637
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1195
Weighted residual factors for all reflections included in the refinement	0.128
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4026716.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026716.cif
40791	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4026716 via cif-deposit CGI script.	4026716.cif