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Information card for entry 2019432
Preview
Coordinates | 2019432.cif |
---|---|
Structure factors | 2019432.hkl |
Original IUCr paper | HTML |
Chemical name | 2-Methoxy-4-(4-methoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[<i>b</i>]pyridine-3-carbonitrile |
---|---|
Formula | C20 H22 N2 O2 |
Calculated formula | C20 H22 N2 O2 |
SMILES | COc1ccc(cc1)c1c2CCCCCCc2nc(c1C#N)OC |
Title of publication | C—H···O and C—H···N interactions in three hexahydrocycloocta[<i>b</i>]pyridine-3-carbonitriles |
Authors of publication | Vishnupriya, R.; Suresh, J.; Maharani, S.; Kumar, R. Ranjith |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2014 |
Journal volume | 70 |
Journal issue | 2 |
Pages of publication | 236 - 240 |
a | 9.1018 ± 0.0003 Å |
b | 13.6319 ± 0.0004 Å |
c | 13.592 ± 0.0004 Å |
α | 90° |
β | 93.545 ± 0.002° |
γ | 90° |
Cell volume | 1683.2 ± 0.09 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 | 0.0475 |
Residual factor for significantly intense reflections | 0.0358 |
Weighted residual factors for significantly intense reflections | 0.0971 |
Weighted residual factors for all reflections included in the refinement | 0.1062 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181864 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/94. |
2019432.cif 2019432.hkl |
180862 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/94. |
2019432.cif 2019432.hkl |
176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019432.cif 2019432.hkl |
107921 | 2014-03-23 | cif/ hkl/ Adding structures of 2019432, 2019433, 2019434 via cif-deposit CGI script. |
2019432.cif 2019432.hkl |
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Users of the data should acknowledge the original authors of the
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