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Information card for entry 7153108
Preview
Coordinates | 7153108.cif |
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Original paper (by DOI) | HTML |
Formula | C28 H25 Cl N6 O |
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Calculated formula | C28 H25 Cl N6 O |
SMILES | O=C1Cc2[nH]c3ccccc3c2CCN1C(c1ccc(Cl)cc1)c1n(c2c(cccc2C)C)nnn1 |
Title of publication | Synthesis of 3-tetrazolylmethyl-azepino[4,5-b]indol-4-ones in two reaction steps: (Ugi-azide/N-acylation/SN2)/free radical cyclization and docking studies to a 5-Ht6 model. |
Authors of publication | Gordillo-Cruz, Raul E; Rentería-Gómez, Angel; Islas-Jácome, Alejandro; Cortes-García, Carlos J; Díaz-Cervantes, Erik; Robles, Juvencio; Gámez-Montaño, Rocío |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2013 |
Journal volume | 11 |
Journal issue | 38 |
Pages of publication | 6470 - 6476 |
a | 9.6249 ± 0.0018 Å |
b | 9.9872 ± 0.0019 Å |
c | 26.39 ± 0.005 Å |
α | 90° |
β | 92.252 ± 0.003° |
γ | 90° |
Cell volume | 2534.8 ± 0.8 Å3 |
Cell temperature | 278 ± 2 K |
Ambient diffraction temperature | 278 ± 2 K |
Number of distinct elements | 5 |
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 | 0.1875 |
Residual factor for significantly intense reflections | 0.0449 |
Weighted residual factors for significantly intense reflections | 0.0416 |
Weighted residual factors for all reflections included in the refinement | 0.0581 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.736 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7153108.html
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Users of the data should acknowledge the original authors of the
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