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Information card for entry 2227954
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| Coordinates | 2227954.cif |
|---|---|
| Structure factors | 2227954.hkl |
| Original IUCr paper | HTML |
| Common name | 1-(3-nitrobenzoyl)-2,7-dimethoxynaphthalene |
|---|---|
| Chemical name | (2,7-Dimethoxynaphthalen-1-yl)(3-nitrophenyl)methanone |
| Formula | C19 H15 N O5 |
| Calculated formula | C19 H15 N O5 |
| SMILES | O=C(c1c(OC)ccc2ccc(OC)cc12)c1cc(N(=O)=O)ccc1 |
| Title of publication | (2,7-Dimethoxynaphthalen-1-yl)(3-nitrophenyl)methanone |
| Authors of publication | Kataoka, Kotaro; Nishijima, Takahiro; Nagasawa, Atsushi; Okamoto, Akiko; Yonezawa, Noriyuki |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | o2972 |
| a | 8.05658 ± 0.00018 Å |
| b | 17.0634 ± 0.0004 Å |
| c | 11.766 ± 0.0003 Å |
| α | 90° |
| β | 94.66 ± 0.001° |
| γ | 90° |
| Cell volume | 1612.16 ± 0.07 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 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 | 0.035 |
| Residual factor for significantly intense reflections | 0.0326 |
| Weighted residual factors for significantly intense reflections | 0.0883 |
| Weighted residual factors for all reflections included in the refinement | 0.0901 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181200 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/79. |
2227954.cif 2227954.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227954.cif 2227954.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227954.cif 2227954.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2227954.cif 2227954.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227954.cif 2227954.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227954.cif 2227954.hkl |
| 4991 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227954 via cif-deposit CGI script. |
2227954.cif |
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Users of the data should acknowledge the original authors of the
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