Information card for entry 4027179

Structure parameters

• Formula: C19 H21 N O5
• Calculated formula: C19 H21 N O5
• SMILES: c1(ccccc1)OCc1c(cc(cc1OC)NC(=O)OCC=C)OC
• Title of publication: A Self-Immolative Spacer That Enables Tunable Controlled Release of Phenols under Neutral Conditions
• Authors of publication: Kyle M. Schmid; Lasse Jensen; Scott T. Phillips
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 4363 - 4374
• a: 13.176 ± 0.003 Å
• b: 7.9947 ± 0.0016 Å
• c: 17.487 ± 0.004 Å
• α: 90°
• β: 98.144 ± 0.004°
• γ: 90°
• Cell volume: 1823.5 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1682
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No