7-(4-Bromophenyl)-5-cyanomethyl-1,3-dimethylpyrido[2,3-<i>d</i>]pyrimidine-2,4-dione
Sarkhel, Sanjay; Srivastava, Prativa; Saxena, Abhishek S.; Ram, Vishnu J.; Prasad Onkar; Shiro, Motoo; Maulik, Prakas R.; Acta Crystallographica Section E 57 (2001) o408–o410; doi:10.1107/S1600536801004986

data_2200263
_publ_section_title
7-(4-Bromophenyl)-5-cyanomethyl-1,3-dimethylpyrido[2,3-<i>d</i>]pyrimidine-2,4-dione
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o408
_journal_page_last               o410
_journal_paper_doi               10.1107/S1600536801004986
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C17 H13 Br N4 O2'
_chemical_formula_sum            'C17 H13 Br N4 O2'
_chemical_formula_weight         385.22
_chemical_melting_point          225(5)
_chemical_name_common            dioxypyrido[2,3-d]pyrimidine
_chemical_name_systematic
;
7-(4-bromophenyl)-5-cyanomethyl-1,3-dimethyl-2,4-dioxypyrido[2,3-d]pyrimidine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.22(3)
_cell_angle_beta                 113.43(2)
_cell_angle_gamma                91.24(3)
_cell_formula_units_Z            2
_cell_length_a                   8.728(3)
_cell_length_b                   12.087(4)
_cell_length_c                   8.672(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.7
_cell_volume                     786.1(5)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control Software'
_computing_data_collection
'Rigaku/AFC Diffractometer Control Software (Rigaku, 1995)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation/Rigaku Corporation, 1998)'
_computing_molecular_graphics    'NRCVAX (Gabe et al.,, 1989)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0598
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3619
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        <0.2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.633
_exptl_absorpt_correction_T_max  .769
_exptl_absorpt_correction_T_min  .509
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'(TEXSAN; Molecular Structure Corporation/Rigaku Corporation, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             388
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .1
_refine_diff_density_max         .482
_refine_diff_density_min         -.431
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.026
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_restrained_S_obs      1.076
_refine_ls_R_factor_all          .0990
_refine_ls_R_factor_gt           .0426
_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^)+(0.0669P)^2^+0.8316P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1565
_refine_ls_wR_factor_ref         .1200
_reflns_number_gt                2254
_reflns_number_total             3619
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6027.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '220-230' was changed to '225(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '220-230' was changed to '225(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2200263