Crystallography Open Database

Information card for entry 1504529

Preview

Coordinates	1504529.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H83 N9 O11 S2
Calculated formula	C57 H83 N9 O11 S2
SMILES	S1C[C@@H]2N=C1[C@H](NC(=O)[C@H]1N=C(SC1)[C@H](N(C)C(=O)[C@H]1N(CCC1)C(=O)[C@@H](N(C)C(=O)[C@@H](OC(=O)[C@@H]([C@H](NC(=O)[C@H](NC(=O)[C@H](N(C)C2=O)CC(C)C)[C@H](O)C)C)C)Cc1ccccc1)C(C)C)Cc1ccccc1)CC.OC
Title of publication	Total structure determination of grassypeptolide, a new marine cyanobacterial cytotoxin.
Authors of publication	Kwan, Jason C.; Rocca, James R.; Abboud, Khalil A.; Paul, Valerie J.; Luesch, Hendrik
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	5
Pages of publication	789 - 792
a	15.739 ± 0.002 Å
b	17.218 ± 0.002 Å
c	22.561 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6113.9 ± 1.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1283
Residual factor for significantly intense reflections	0.0743
Weighted residual factors for significantly intense reflections	0.1581
Weighted residual factors for all reflections included in the refinement	0.182
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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.	1504529.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504529.cif
42144	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504529 via cif-deposit CGI script.	1504529.cif