Crystallography Open Database

Information card for entry 1502573

Preview

Coordinates	1502573.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29.25 H42 N4 O6.25
Calculated formula	C29.25 H42 N4 O6.25
SMILES	c1ccccc1COc1ccc2c3c1[nH]cc3C[C@H]([C@]1([C@@H]2C)CNC(=O)N1)NC(=O)OC(C)(C)C.CO.CO.CO.c1ccccc1COc1ccc2c3c1[nH]cc3C[C@@H]([C@@]1([C@H]2C)CNC(=O)N1)NC(=O)OC(C)(C)C.CO.CO.CO
Title of publication	Total synthesis of (±)-dragmacidin E.
Authors of publication	Feldman, Ken S.; Ngernmeesri, Paiboon
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	20
Pages of publication	5704 - 5707
a	14.467 ± 0.006 Å
b	17.927 ± 0.007 Å
c	11.676 ± 0.004 Å
α	90°
β	91.572 ± 0.008°
γ	90°
Cell volume	3027 ± 2 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1313
Residual factor for significantly intense reflections	0.0733
Weighted residual factors for significantly intense reflections	0.1772
Weighted residual factors for all reflections included in the refinement	0.207
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	1502573.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502573.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502573.cif
35862	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502573 via cif-deposit CGI script.	1502573.cif