Crystallography Open Database

Information card for entry 2101409

Preview

Coordinates	2101409.cif
Original IUCr paper	HTML

Structure parameters

Common name	Triostin A
Formula	C64 H90 N12 O16 S2
Calculated formula	C64 H90 N12 O16 S2
SMILES	C[C@@H]1NC(=O)[C@@H](COC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CSSC[C@H](N(C1=O)C)C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c1cnc3c(n1)cccc3)C(=O)N[C@H](C(=O)N2C)C)NC(=O)c1cnc2c(n1)cccc2.CC(CCOC(=O)C)C.CC(CCOC(=O)C)C
Title of publication	Structures of quinoxaline antibiotics
Authors of publication	Sheldrick, G. M.; Heine, A.; Schmidt-Bäse, K.; Pohl, E.; Jones, P. G.; Paulus, E.; Waring, M. J.
Journal of publication	Acta Crystallographica Section B
Year of publication	1995
Journal volume	51
Journal issue	6
Pages of publication	987 - 999
a	20.94 ± 0.02 Å
b	18.53 ± 0.02 Å
c	18.8 ± 0.02 Å
α	90°
β	90°
γ	90°
Cell volume	7295 ± 13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0935
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for all reflections	0.1824
Weighted residual factors for significantly intense reflections	0.1641
Goodness-of-fit parameter for all reflections	1.059
Goodness-of-fit parameter for significantly intense reflections	1.227
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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