Crystallography Open Database

Information card for entry 2012678

2012677 << 2012678 >> 2012679

Preview

Coordinates	2012678.cif
Original IUCr paper	HTML

Structure parameters

Common name	pseudophomin A
Chemical name	β-hydroxydecanoyl-L-Leu-D-Glu-D-allo-Thr-D-Ile-D-Leu-D-Ser-L-Leu- D-Ser-L-Ile
Formula	C55 H99 N9 O17
Calculated formula	C55 H99 N9 O17
SMILES	O=C(N[C@H](CCC(=O)O)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC1=O)[C@H](CC)C)CC(C)C)CO)CC(C)C)CO)[C@H](CC)C)C)[C@@H](NC(=O)C[C@H](O)CCCCCCC)CC(C)C.O
Title of publication	Pseudophomins A and B, a class of cyclic lipodepsipeptides isolated from a <i>Pseudomonas</i> species
Authors of publication	Quail, J. Wilson; Ismail, Nargis; Pedras, M. Soledade C.; Boyetchko, Susan M.
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	5
Pages of publication	o268 - o271
a	14.139 ± 0.001 Å
b	18.739 ± 0.001 Å
c	24.473 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	6484.1 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0356
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0913
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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