Information card for entry 2006192

Structure parameters

• Common name: Asperchrome A
• Formula: C41 H92 Fe N9 O30
• Calculated formula: C41 H92 Fe N9 O30
• SMILES: [Fe]12345ON(CCC[C@@H]6NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC6=O)CCCN(O2)\C(=C\[C@H](C)CCO)O3)CCCN(O4)[C@@H](O5)\C=C(/C)CCO)CO)C)[C@H](O1)/C=C(C)/CCO.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: 6-<small>L</small>-Alanineferrirubin, a Ferrichrome-type Siderophore from the Fungus <i>Aspergillus ochraceous</i>
• Authors of publication: Hossain, M. Bilayet; Jalal, Mahbubul A. F.; van der Helm, Dick
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 716 - 718
• a: 19.903 ± 0.006 Å
• b: 13.757 ± 0.005 Å
• c: 10.966 ± 0.004 Å
• α: 90°
• β: 90.39 ± 0.02°
• γ: 90°
• Cell volume: 3002.5 ± 1.8 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections: 0.183
• Weighted residual factors for significantly intense reflections: 0.1628
• Goodness-of-fit parameter for all reflections: 1.061
• Goodness-of-fit parameter for significantly intense reflections: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No