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Information card for entry 2013875
Preview
Coordinates | 2013875.cif |
---|---|
Structure factors | 2013875.hkl |
Original IUCr paper | HTML |
Chemical name | (5RS,5aSR,10bSR)-10b-hydroxy-2-methoxy-5-(4-methoxyphenyl)-5a-10b- dihydroindeno[1',2':2,3]pyrido[5,6-d]pyrimidine-4,6(3H,5H)-dione‒ dimethylformamide (1/1) |
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Formula | C25 H26 N4 O6 |
Calculated formula | C25 H26 N4 O6 |
SMILES | n1c(OC)[nH]c(=O)c2[C@H]([C@@H]3C(=O)c4ccccc4[C@]3(O)Nc12)c1ccc(OC)cc1.C(=O)N(C)C.n1c(OC)[nH]c(=O)c2[C@@H]([C@H]3C(=O)c4ccccc4[C@@]3(O)Nc12)c1ccc(OC)cc1.C(=O)N(C)C |
Title of publication | Racemic 5-(4-chlorophenyl)-2-methoxyindeno[1',2':2,3]pyrido[5,6-<i>d</i>]pyrimidine-4,6(3<i>H</i>,5<i>H</i>)-dione‒dimethylformamide (1/1) and (5<i>RS</i>,5a<i>S</i><i>R</i>,10b<i>SR</i>)-10b-hydroxy-2-methoxy-5-(4-methoxyphenyl)-5a,10b-dihydroindeno[1',2':2,3]pyrido[5,6-<i>d</i>]pyrimidine-4,6(3<i>H</i>,5<i>H</i>)-dione‒dimethylformamide (1/1): chains of rings generated by N—H···O and C—H···π(arene) hydrogen bonds |
Authors of publication | Low, John N.; Cobo, Justo; Cisneros, Carlos; Quiroga, Jairo; Glidewell, Christopher |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2004 |
Journal volume | 60 |
Journal issue | 3 |
Pages of publication | o186 - o190 |
a | 10.4172 ± 0.0002 Å |
b | 10.854 ± 0.0003 Å |
c | 11.6112 ± 0.0003 Å |
α | 94.2692 ± 0.0012° |
β | 116.068 ± 0.0012° |
γ | 94.453 ± 0.0013° |
Cell volume | 1167.08 ± 0.05 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0844 |
Residual factor for significantly intense reflections | 0.055 |
Weighted residual factors for significantly intense reflections | 0.1288 |
Weighted residual factors for all reflections included in the refinement | 0.148 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
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The link is: https://www.crystallography.net/2013875.html
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