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Information card for entry 2228963
Preview
Coordinates | 2228963.cif |
---|---|
Structure factors | 2228963.hkl |
Original IUCr paper | HTML |
Common name | 4,9-Dioxa-1,3(1,2)-dibenzena-2(4,5)-1,3-oxazolidinacyclononaphane |
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Chemical name | 5-methyl-3,13,18-trioxa-5-azatetracyclo[17.4.0.0^2,6.0^7,12]tricosa- 1(19),7,9,11,20,22-hexaene |
Formula | C20 H23 N O3 |
Calculated formula | C20 H23 N O3 |
SMILES | c12ccccc1[C@H]1[C@H](c3ccccc3OCCCCO2)N(CO1)C.c12ccccc1[C@@H]1[C@@H](c3ccccc3OCCCCO2)N(CO1)C |
Title of publication | 4,9-Dioxa-1,3(1,2)-dibenzena-2(4,5)-1,3-oxazolidinacyclononaphane |
Authors of publication | Balakrishnan, B.; Seshadri, P. R.; Purushothaman, S.; Raghunathan, R. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 2 |
Pages of publication | o469 |
a | 9.5193 ± 0.0007 Å |
b | 13.0996 ± 0.0008 Å |
c | 13.6 ± 0.0009 Å |
α | 90° |
β | 96.704 ± 0.003° |
γ | 90° |
Cell volume | 1684.3 ± 0.2 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/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0644 |
Residual factor for significantly intense reflections | 0.0452 |
Weighted residual factors for significantly intense reflections | 0.1255 |
Weighted residual factors for all reflections included in the refinement | 0.1455 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
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/2228963.html
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Users of the data should acknowledge the original authors of the
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