Information card for entry 2004206

Structure parameters

• Formula: C20 H25 N7 O3
• Calculated formula: C20 H25 N7 O3
• SMILES: O=C1CC[C@H](N1)C(=O)N[C@H](C(=O)N1CCC[C@@H]1c1nnnn1C)Cc1ccccc1
• Title of publication: A Thyrotropin-Releasing Hormone Analogue: pGlu-Phe-<small>D</small>-Pro-Ψ[CN~4~]-NMe at 293 and 107K
• Authors of publication: Howell, P. L.; Pangborn, W. A.; Marshall, G. R.; Zabrocki, J.; Smith, G. D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 12
• Pages of publication: 2575 - 2579
• a: 13.397 ± 0.001 Å
• b: 6.171 ± 0.001 Å
• c: 13.331 ± 0.001 Å
• α: 90°
• β: 118.44 ± 0.01°
• γ: 90°
• Cell volume: 969.1 ± 0.2 ų
• Cell temperature: 107 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.032
• Goodness-of-fit parameter for significantly intense reflections: 1.828
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No