Information card for entry 2224161

Structure parameters

• Common name: methylergometrine maleate
• Chemical name: 9,10-didehydro-<i>N</i>-[1-(hydroxymethyl)propyl]-D-lysergamide maleate
• Formula: C24 H29 N3 O6
• Calculated formula: C24 H29 N3 O6
• SMILES: c1c2c3c(cccc3C3=C[C@H](C[NH+]([C@@H]3C2)C)C(=O)N[C@H](CO)CC)[nH]1.C(=O)(O)/C=C\C(=O)[O-]
• Title of publication: Methylergometrine maleate from synchrotron powder diffraction data
• Authors of publication: Rohlíček, Jan; Hušák, Michal; Kratochvíl, Bohumil; Jegorov, Alexandr
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3252 - o3253
• a: 5.71027 ± 0.00005 Å
• b: 12.76978 ± 0.00017 Å
• c: 33.1455 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2416.93 ± 0.05 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Cell measurement pressure: 101 kPa
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Goodness-of-fit parameter for all reflections: 3.76
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 0.6996 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No