Information card for entry 8101704

Structure parameters

• Chemical name: 17-(cyclopropylmethyl)-6,7-didehydro-4,5α-epoxy-3-hydroxy-14β-(3- phenylpropyloxy)indolo[2,3:6,7]morphinan hydroiodide
• Formula: C35 H37 I N2 O3
• Calculated formula: C35 H37 I N2 O3
• SMILES: [I-].Oc1ccc2C[C@H]3[NH+](CC[C@@]45[C@@H](Oc1c24)c1[nH]c2ccccc2c1C[C@@]35OCCCc1ccccc1)CC1CC1
• Title of publication: Crystal structure of 17-(cyclopropylmethyl)-6,7-didehydro-4,5α- epoxy-3-hydroxy-14β-(3-phenylpropyloxy)indolo[2,3:6,7]morphinan hydroiodide, (C~35~H~37~N~2~O~3~)I
• Authors of publication: F. Schüllner; G. Laus; K. Wurst; H. Schmidhammer
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 1
• Pages of publication: 77 - 78
• a: 9.8202 ± 0.0003 Å
• b: 8.4511 ± 0.0004 Å
• c: 18.0106 ± 0.0007 Å
• α: 90°
• β: 96.528 ± 0.002°
• γ: 90°
• Cell volume: 1485.04 ± 0.1 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 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: 0.0337
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No