Information card for entry 1506995

Structure parameters

• Common name: Compound 6
• Formula: C36 H33 N3 O4
• Calculated formula: C36 H33 N3 O4
• SMILES: O(CC1c2ccccc2c2ccccc12)C(=O)N1CC[C@]2(ON=C(C2)c2ccccc2)C[C@H]1C(=O)NCc1ccccc1.O(CC1c2ccccc2c2ccccc12)C(=O)N1CC[C@@]2(ON=C(C2)c2ccccc2)C[C@@H]1C(=O)NCc1ccccc1
• Title of publication: OBOC small-molecule combinatorial library encoded by halogenated mass-tags.
• Authors of publication: Hwang, Sung Hee; Lehman, Alan; Cong, Xin; Olmstead, Marilyn M.; Lam, Kit S.; Lebrilla, Carlito B.; Kurth, Mark J.
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 21
• Pages of publication: 3829 - 3832
• a: 9.286 ± 0.0011 Å
• b: 9.9036 ± 0.0012 Å
• c: 17.026 ± 0.002 Å
• α: 86.919 ± 0.002°
• β: 78.776 ± 0.002°
• γ: 70.616 ± 0.002°
• Cell volume: 1448.7 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 0.865
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No