C—H···O hydrogen-bonding and C—H···π interactions in 3-(4-fluorophenyl)-1,5,7-trimethyl-1,2,3,4-tetrahydropyrido[2,3-<i>d</i>]pyrimidine-2,4-dione
Patel, Urmila H.; Patel, Pinal D.; Thakker, Neha; Acta Crystallographica Section C 63 (2007) o337–o339; doi:10.1107/S0108270107017155

data_2015998
_publ_section_title
;C---H&#x00B7;&#x00B7;&#x00B7;O hydrogen-bonding and
 C---H&#x00B7;&#x00B7;&#x00B7;\p interactions in
 3-(4-fluorophenyl)-1,5,7-trimethyl-1,2,3,4-tetrahydropyrido[2,3-<i>d</i>]pyrimidine-2,4-dione
;
_journal_coeditor_code           LN3041
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o337
_journal_page_last               o339
_journal_paper_doi               10.1107/S0108270107017155
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H14 F N3 O2'
_chemical_formula_moiety         'C16 H14 F N3 O2'
_chemical_formula_sum            'C16 H14 F N3 O2'
_chemical_formula_weight         299.30
_chemical_melting_point          483
_chemical_name_systematic
;
3-(4-fluorophenyl)-1,5,7-trimethyl-1,2,3,4-
tetrahydropyrido[2,3-d]pyrimidine-2,4-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                97.53(3)
_cell_angle_beta                 97.09(3)
_cell_angle_gamma                93.96(5)
_cell_formula_units_Z            2
_cell_length_a                   7.358(7)
_cell_length_b                   9.377(3)
_cell_length_c                   10.758(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      10
_cell_volume                     727.5(8)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 in WinGX (Farrugia, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0101
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2776
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.9962
_exptl_absorpt_correction_T_min  0.9549
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      1.354
_exptl_crystal_density_method    'floation method'
_exptl_crystal_description       needle
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1004P)^2^+0.1095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1671
_reflns_number_gt                1765
_reflns_number_total             2559
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln3041.cif
_cod_data_source_block           I
_cod_database_code               2015998
_cod_database_fobs_code          2015998