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Information card for entry 2227670
Preview
| Coordinates | 2227670.cif |
|---|---|
| Structure factors | 2227670.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-[(4-Chlorophenyl)(phenylimino)methyl]-7-methoxy-2-naphthol‒ 1,4-diazabicyclo[2.2.2]octane (2/1) |
|---|---|
| Formula | C54 H48 Cl2 N4 O4 |
| Calculated formula | C54 H48 Cl2 N4 O4 |
| SMILES | C1CN2CCN1CC2.COc1ccc2c(c1)c(c(cc2)O)/C(=N\c1ccccc1)/c1ccc(cc1)Cl.COc1ccc2c(c1)c(c(cc2)O)/C(=N\c1ccccc1)/c1ccc(cc1)Cl |
| Title of publication | 1-[(4-Chlorophenyl)(phenylimino)methyl]-7-methoxy-2-naphthol‒1,4-diazabicyclo[2.2.2]octane (2/1) |
| Authors of publication | Nagasawa, Atsushi; Mitsui, Ryosuke; Kato, Yuichi; Okamoto, Akiko; Yonezawa, Noriyuki |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | o2498 |
| a | 25.0027 ± 0.0005 Å |
| b | 9.92298 ± 0.00018 Å |
| c | 20.0052 ± 0.0004 Å |
| α | 90° |
| β | 114.621 ± 0.001° |
| γ | 90° |
| Cell volume | 4512.07 ± 0.16 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0359 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.0955 |
| Weighted residual factors for all reflections included in the refinement | 0.0969 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181197 (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 2/22/76. |
2227670.cif 2227670.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. |
2227670.cif 2227670.hkl |
| 127926 | 2014-11-27 | cif/2 Fixing Z values and formulae for several entries |
2227670.cif 2227670.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227670.cif 2227670.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. | 2227670.cif 2227670.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227670.cif 2227670.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227670.cif 2227670.hkl |
| 4707 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227670 via cif-deposit CGI script. |
2227670.cif |
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