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Information card for entry 2009390
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Coordinates | 2009390.cif |
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Original IUCr paper | HTML |
Common name | APDA |
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Chemical name | 8-(4-Acetylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane |
Formula | C15 H19 N O3 |
Calculated formula | C15 H19 N O3 |
SMILES | CC(=O)c1ccc(cc1)N1CCC2(CC1)OCCO2 |
Title of publication | Structure of 8-(4-acetylphenyl)-1,4-dioxa-8-azaspiro[4,5]decane: a new potential nonlinear optical material |
Authors of publication | Ogawa, Keiichiro; Kaji, Makoto; Kagawa, Hiroyuki; Sagawa, Masakazu; Kakuta, Atsushi |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 1994 |
Journal volume | 50 |
Journal issue | 1 |
Pages of publication | 95 - 97 |
a | 6.875 ± 0.001 Å |
b | 9.036 ± 0.001 Å |
c | 21.676 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1346.6 ± 0.3 Å3 |
Cell temperature | 293 K |
Ambient diffraction temperature | 293 K |
Number of distinct elements | 4 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.052 |
Residual factor for significantly intense reflections | 0.051 |
Weighted residual factors for all reflections | 0.067 |
Weighted residual factors for significantly intense reflections | 0.067 |
Goodness-of-fit parameter for all reflections | 3.504 |
Goodness-of-fit parameter for significantly intense reflections | 3.575 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | xray_tube |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/2009390.html
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