Information card for entry 2233209

Structure parameters

• Chemical name: 4-(butan-2-yl)-7,20-bis(1-hydroxyethyl)-10,23-bis(propan-2-yl)-12,25-dithia- 3,6,9,16,19,22,27,28-octaazatricyclo[22.2.1.1^11,14^]octacosa- 1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone acetonitrile monosolvate
• Formula: C34 H51 N9 O8 S2
• Calculated formula: C34 H51 N9 O8 S2
• Title of publication: The desoxazoline asidiacyclamide analogue <i>cyclo</i>(Gly‒Thr‒D-Val‒Thz‒Ile‒Thr‒D-Val‒Thz) acetonitrile monosolvate
• Authors of publication: Asano, Akiko; Doi, Mitsunobu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o54 - o55
• a: 18.2019 ± 0.0009 Å
• b: 10.4667 ± 0.0005 Å
• c: 11.0695 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2108.89 ± 0.18 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.2101
• Weighted residual factors for all reflections included in the refinement: 0.213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes