Information card for entry 2244086

Structure parameters

• Common name: Baeocystin
• Chemical name: 3-[2-(Methylazaniumyl)ethyl]-1<i>H</i>-indol-4-yl hydrogen phosphate
• Formula: C11 H15 N2 O4 P
• Calculated formula: C11 H15 N2 O4 P
• SMILES: P(=O)(Oc1cccc2[nH]cc(c12)CC[NH2+]C)(O)[O-]
• Title of publication: The crystal structure of baeocystin
• Authors of publication: Naeem, Marilyn; Sherwood, Alexander M.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 6
• a: 13.229 ± 0.001 Å
• b: 10.5551 ± 0.0007 Å
• c: 17.8346 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2490.3 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297.15 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes