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Information card for entry 4514893
Preview
Coordinates | 4514893.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 14-(4-ethylbenzoyl)-4a,8-dimethyl-3,4,4a,6,7,13a-hexahydro-4,7-methanobenzo[2,3][1,4]oxazepino[4,5- a]indol-2(1 H)-one |
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Formula | C28 H29 N O3 |
Calculated formula | C28 H29 N O3 |
SMILES | c12ccccc1c(c1[C@@H]3[C@H]([C@H]4[C@@]([C@H](CC(=O)C4)n21)(C)OC3)C(=O)c1ccc(cc1)CC)C.c12ccccc1c(c1[C@H]3[C@@H]([C@@H]4[C@]([C@@H](CC(=O)C4)n21)(C)OC3)C(=O)c1ccc(cc1)CC)C |
Title of publication | Stereoselective Desymmetrization of Cyclohexadienone-Tethered Enones: Efficient Access to Highly Strained Polycyclic Indoles |
Authors of publication | Thopate, Satish B.; Jadhav, Sandip B.; Nanubolu, Jagadeesh Babu; Chegondi, Rambabu |
Journal of publication | ACS Catalysis |
Year of publication | 2019 |
Pages of publication | 10012 |
a | 19.6581 ± 0.0013 Å |
b | 8.4966 ± 0.0004 Å |
c | 27.1209 ± 0.0015 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4529.9 ± 0.4 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
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 | 0.1703 |
Residual factor for significantly intense reflections | 0.066 |
Weighted residual factors for significantly intense reflections | 0.1493 |
Weighted residual factors for all reflections included in the refinement | 0.1989 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4514893.html
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