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Information card for entry 2240861
Preview
Coordinates | 2240861.cif |
---|---|
Structure factors | 2240861.hkl |
Original IUCr paper | HTML |
Chemical name | (<i>Z</i>)-1^5^-Bromo-3^2^,3^2^-dimethyl-2^1^-nitro-2^2^,2^3^,2^5^,2^6^,2^7^,2^7a^,3^3a^,3^5^,3^6^,3^6a^-decahydro-2^1^<i>H</i>,6^1^<i>H</i>-4,9-dioxa-2(3,2)-pyrrolizina-6(4,1)-triazola-3(5,6)-furo[2,3-<i>d</i>][1,3]dioxola-1(1,2)-benzenacyclononaphane |
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Formula | C25 H29 Br N5 O7 |
Calculated formula | C25 H29 Br N5 O7 |
SMILES | Brc1ccc2OCCn3nnc(CO[C@H]4[C@H](O[C@@H]5OC(O[C@H]45)(C)C)[C@@H]4[C@@H](N5CCC[C@H]5[C@H]4N(=O)=O)c2c1)[c]3 |
Title of publication | Crystal structures of two triazola-dioxola-benzenacyclononaphanes |
Authors of publication | Viswanathan, Vijayan; Rao, Naga Siva; Raghunathan, Raghavachary; Velmurugan, Devadasan |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 7 |
Pages of publication | 827 - 831 |
a | 9.913 ± 0.005 Å |
b | 11.414 ± 0.005 Å |
c | 12.144 ± 0.005 Å |
α | 90° |
β | 99.903 ± 0.005° |
γ | 90° |
Cell volume | 1353.6 ± 1.1 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0999 |
Residual factor for significantly intense reflections | 0.0437 |
Weighted residual factors for significantly intense reflections | 0.0881 |
Weighted residual factors for all reflections included in the refinement | 0.1051 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.954 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2240861.html
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