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Information card for entry 1506290
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Coordinates | 1506290.cif |
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Original paper (by DOI) | HTML |
External links | ChemSpider |
Chemical name | 9-Benzyl-6-phenyl-8-(4-methylphenyl)purine |
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Formula | C25 H20 N4 |
Calculated formula | C25 H20 N4 |
SMILES | n1cnc2n(c(nc2c1c1ccccc1)c1ccc(cc1)C)Cc1ccccc1 |
Title of publication | Direct C-H arylation of purines: development of methodology and its use in regioselective synthesis of 2,6,8-trisubstituted purines. |
Authors of publication | Cerna, Igor; Pohl, Radek; Klepetarová, Blanka; Hocek, Michal |
Journal of publication | Organic letters |
Year of publication | 2006 |
Journal volume | 8 |
Journal issue | 23 |
Pages of publication | 5389 - 5392 |
a | 10.1257 ± 0.0008 Å |
b | 10.4037 ± 0.0008 Å |
c | 11.2572 ± 0.0009 Å |
α | 101.247 ± 0.007° |
β | 114.349 ± 0.008° |
γ | 106.926 ± 0.007° |
Cell volume | 963.7 ± 0.18 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0549 |
Residual factor for significantly intense reflections | 0.0492 |
Weighted residual factors for all reflections | 0.0591 |
Weighted residual factors for significantly intense reflections | 0.0562 |
Weighted residual factors for all reflections included in the refinement | 0.0562 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.1423 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506290.cif |
176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506290.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506290.cif |
48158 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506290 via cif-deposit CGI script. |
1506290.cif |
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Users of the data should acknowledge the original authors of the
structural data.