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Information card for entry 2238261
Preview
Coordinates | 2238261.cif |
---|---|
Structure factors | 2238261.hkl |
Original IUCr paper | HTML |
Chemical name | 2-Methyl-4-(naphthalen-2-yl)-3a-nitro-3,3a,4,9b-tetrahydro-2<i>H</i>-spiro[chromeno[3,4-<i>c</i>]pyrrole-1,3'-indolin]-2'-one |
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Formula | C29 H23 N3 O4 |
Calculated formula | C29 H23 N3 O4 |
SMILES | c12ccccc1[C@H]1[C@@]([C@@H](c3cccc4ccccc34)O2)(CN([C@@]21c1ccccc1NC2=O)C)N(=O)=O.c12ccccc1[C@@H]1[C@]([C@H](c3cccc4ccccc34)O2)(CN([C@]21c1ccccc1NC2=O)C)N(=O)=O |
Title of publication | 2-Methyl-4-(naphthalen-2-yl)-3a-nitro-3,3a,4,9b-tetrahydro-2<i>H</i>-spiro[chromeno[3,4-<i>c</i>]pyrrole-1,3'-indolin]-2'-one |
Authors of publication | Devi, Seenivasan Karthiga; Srinivasan, Thothadri; Rao, Jonnalagadda Naga Siva; Raghunathan, Raghavachary; Velmurugan, Devadasan |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2013 |
Journal volume | 69 |
Journal issue | 7 |
Pages of publication | o1045 - o1046 |
a | 9.4359 ± 0.0006 Å |
b | 16.5086 ± 0.0011 Å |
c | 15.1964 ± 0.001 Å |
α | 90° |
β | 96.363 ± 0.004° |
γ | 90° |
Cell volume | 2352.6 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0799 |
Residual factor for significantly intense reflections | 0.0476 |
Weighted residual factors for significantly intense reflections | 0.1219 |
Weighted residual factors for all reflections included in the refinement | 0.1413 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
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/2238261.html
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