Information card for entry 2003317

Structure parameters

• Chemical name: (N-[Adamantyloxy)carbonyl]-15-keto-13-methoxy-10-aza-14a, 10a-benzobicyclo[7.3.1]tridec-3,7-diyn-5-ene)
• Formula: C30 H31 N O5
• Calculated formula: C31 H27 N O5
• SMILES: [C@H]12CC#CC=CC#C[C@H](N(c3ccc(cc13)OC)C(=O)OC13CC4CC(C1)CC(C3)C4)C2=O.CC(=O)OCC.[C@@H]12CC#CC=CC#C[C@@H](N(c3ccc(cc13)OC)C(=O)OC13CC4CC(C1)CC(C3)C4)C2=O.CC(=O)OCC
• Title of publication: Two [7.3.1]Azabicyclo-<i>z</i>-3-ene-1,5-diyne Analogues of Dynemicin A
• Authors of publication: Lynch, V. M.; Fairhurst, R. A.; Iliadis, T. N.; Magnus, P.; Davis, B. E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 4
• Pages of publication: 782 - 786
• a: 10.747 ± 0.003 Å
• b: 11.529 ± 0.003 Å
• c: 11.661 ± 0.002 Å
• α: 89.82 ± 0.02°
• β: 70.51 ± 0.02°
• γ: 67.43 ± 0.02°
• Cell volume: 1244.7 ± 0.6 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.0692
• Goodness-of-fit parameter for significantly intense reflections: 2.297
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No