<i>N</i>-(6-Bromo-4-oxo-3,4-dihydropteridin-2-yl)-2,2-dimethylpropanamide
Shanmuga Sundara Raj, S.; Razak, Ibrahim Abdul; Fun, Hoong-Kun; Goswami, Shyamaprosad; Mukherjee, Reshmi; Adak, Avijit; Acta Crystallographica Section C 56 (2000) e302–e303; doi:10.1107/S0108270100007861

data_2011163
_publ_section_title
;
 <i>N</i>-(6-Bromo-4-oxo-3,4-dihydropteridin-2-yl)-2,2-dimethylpropanamide
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e302
_journal_page_last               e303
_journal_paper_doi               10.1107/S0108270100007861
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C11 H12 Br N5 O2'
_chemical_formula_moiety         'C11 H12 Br N5 O2'
_chemical_formula_sum            'C11 H12 Br N5 O2'
_chemical_formula_weight         326.17
_chemical_name_systematic
;
N-(6-Bromo-4-oxo-3,4-dihydropteridin-2-yl)-2,2-dimethylpropanamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.2160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.43150(10)
_cell_length_b                   10.3779(2)
_cell_length_c                   10.2560(2)
_cell_measurement_reflns_used    4433
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      1.58
_cell_volume                     1372.72(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_publication_material  'SHELXTL  and PLATON (Spek, 1990)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .983
_diffrn_measured_fraction_theta_max .983
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .067
_diffrn_reflns_av_sigmaI/netI    .0785
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9400
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         1.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.000
_exptl_absorpt_correction_T_max  .517
_exptl_absorpt_correction_T_min  .381
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             656
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .22
_refine_diff_density_max         .759
_refine_diff_density_min         -.914
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .935
_refine_ls_R_factor_all          .096
_refine_ls_R_factor_gt           .054
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0873P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .128
_reflns_number_gt                1999
_reflns_number_total             3332
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0311.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011163
_cod_database_fobs_code          2011163