Information card for entry 7107481

Structure parameters

• Formula: C5 H2 Br I2 N
• Calculated formula: C5 H2 Br I2 N
• SMILES: Ic1cncc(I)c1Br
• Title of publication: Total synthesis of COPD biomarker desmosine that crosslinks elastin
• Authors of publication: Toyonobu Usuki; Haruka Yamada; Takahiro Hayashi; Hiroto Yanuma; Yohei Koseki; Noriyuki Suzuki; Yoshiro Masuyama; Yong Lin
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 3233
• a: 7.065 ± 0.006 Å
• b: 12.192 ± 0.011 Å
• c: 9.672 ± 0.008 Å
• α: 90°
• β: 89.993 ± 0.005°
• γ: 90°
• Cell volume: 833.1 ± 1.2 ų
• Cell temperature: 299 K
• Ambient diffraction temperature: 299 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 0.888
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No