Crystallography Open Database

Information card for entry 2101408

Preview

Coordinates	2101408.cif
Original IUCr paper	HTML

Structure parameters

Common name	Triostin C
Formula	C54.67 H72 Cl2 N12 O12.67 S2
Calculated formula	C54.661 H70.661 Cl1.983 N12 O12.678 S2
SMILES	CC([C@H]([C@H]1C(=O)OC[C@@H](NC(=O)c2cnc3c(n2)cccc3)C(=O)N[C@@H](C)C(=O)N([C@H]2CSSC[C@@H](C(=O)N1C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@H](N(C2=O)C)[C@@H](C(C)C)C)NC(=O)c1cnc2c(n1)cccc2)C)C)C.O.ClC(Cl)Cl
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	16.054 ± 0.008 Å
b	17.128 ± 0.009 Å
c	22.706 ± 0.012 Å
α	90°
β	90°
γ	90°
Cell volume	6244 ± 6 Å³
Cell temperature	188 ± 2 K
Ambient diffraction temperature	188 ± 2 K
Number of distinct elements	6
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	0.1403
Residual factor for significantly intense reflections	0.0765
Weighted residual factors for all reflections	0.1626
Weighted residual factors for significantly intense reflections	0.1267
Goodness-of-fit parameter for all reflections	1.111
Goodness-of-fit parameter for significantly intense reflections	1.122
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Version history is temporarily not available due to server issues.