A Tautomeric Pair of 2,2-Dimethyl-6-carbamoyl-9-phenyldihydropurines
Beagley, B.; Booth, B. L.; Eastwood, P. R.; Kieger, S.; Pritchard, R. G.; Alves, M. J.; Carvalho, A.; Proença, M. F. J. R. P.; Acta Crystallographica Section C 51 (1995) 1467–1470; doi:10.1107/S0108270194009558

data_2003661
_publ_section_title
;
 A Tautomeric Pair of 2,2-Dimethyl-6-carbamoyl-9-phenyldihydropurines
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1467
_journal_page_last               1470
_journal_paper_doi               10.1107/S0108270194009558
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C14 H15 N5 O'
_chemical_formula_sum            'C14 H15 N5 O'
_chemical_formula_weight         269.31
_chemical_melting_point          208
_chemical_name_systematic
' 2,2-dimethyl-9-phenyl-2,3H-dihydropurine-6-carboxamide'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'International Tables Vol. IV'
_cell_angle_alpha                90
_cell_angle_beta                 95.81(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.130(8)
_cell_length_b                   7.999(8)
_cell_length_c                   15.162(8)
_cell_measurement_reflns_used    13
_cell_measurement_temperature    296
_cell_measurement_theta_max      11.8
_cell_measurement_theta_min      7.45
_cell_volume                     1342.9(18)
_computing_cell_refinement       TEXSAN
_computing_data_collection       'TEXSAN (Molecular Structure Corporation,1985)'
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    'PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material  'CIF (Hall, Allen & Brown, 1991)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'MITHRIL (Gilmore, 1984)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  .12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2694
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       cube
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         .23
_refine_diff_density_min         -.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.51
_refine_ls_hydrogen_treatment    'Some H-atom parameters refined'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     184
_refine_ls_number_reflns         1203
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .066
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'Weights: default scheme in TEXSAN'
_refine_ls_wR_factor_obs         .078
_reflns_number_observed          1203
_reflns_number_total             2558
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            ha1128.cif
_cod_data_source_block           B
_cod_original_cell_volume        1343(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003661