Information card for entry 7154918

Structure parameters

• Formula: C27 H30 N2 O5
• Calculated formula: C27 H30 N2 O5
• SMILES: O=C(OC(C)C)N(NC(=O)OC(C)C)[C@H]1Oc2c(c3ccccc3cc2)[C@@H]1c1ccc(cc1)C.O=C(OC(C)C)N(NC(=O)OC(C)C)[C@@H]1Oc2c(c3ccccc3cc2)[C@H]1c1ccc(cc1)C
• Title of publication: Synthesis of hydrazinoheterocycles from Morita-Baylis-Hillman adducts of nitroalkenes with azodicarboxylates.
• Authors of publication: Mane, Vaijinath; Pandey, Jyoti; Ayyagari, Narasihmam; Dey, Chandan; Kale, Raju; Namboothiri, Irishi N. N.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 2427 - 2438
• a: 11.116 ± 0.003 Å
• b: 11.26 ± 0.003 Å
• c: 11.711 ± 0.003 Å
• α: 63.523 ± 0.015°
• β: 71.584 ± 0.017°
• γ: 69.128 ± 0.017°
• Cell volume: 1204.2 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0527
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No