9-Methyl-2,6-di-<i>p</i>-tolyl-2,3,6,7-tetrahydro-1<i>H</i>,5<i>H</i>-pyrimido[5,6,1-<i>ij</i>]quinazoline
Mahon, Andrew; Craig, Donald C.; Try, Andrew C.; Acta Crystallographica Section E 63 (2007) o4311–o4311; doi:10.1107/S1600536807049173

data_2215975
_publ_section_title
9-Methyl-2,6-di-<i>p</i>-tolyl-2,3,6,7-tetrahydro-1<i>H</i>,5<i>H</i>-pyrimido[5,6,1-<i>ij</i>]quinazoline
_journal_coeditor_code           HG2304
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4311
_journal_page_last               o4311
_journal_paper_doi               10.1107/S1600536807049173
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C25 H27 N3'
_chemical_formula_moiety         'C25 H27 N3'
_chemical_formula_sum            'C25 H27 N3'
_chemical_formula_weight         369.5
_chemical_melting_point          421
_chemical_name_systematic
;
9-Methyl-2,6-di-<i>p</i>-tolyl-2,3,6,7-tetrahydro-1<i>H</i>,5<i>H</i>-
pyrimido[5,6,1-<i>ij</i>]quinazoline
;
_space_group_crystal_system      monoclinic
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_cell_angle_alpha                90
_cell_angle_beta                 110.950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.035(3)
_cell_length_b                   20.805(7)
_cell_length_c                   11.790(3)
_cell_measurement_reflns_used    11
_cell_measurement_temperature    294
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     2069.7(11)
_computing_cell_refinement       'CAD-4 (Schagen <i>et al.</i>,  1989)'
_computing_data_collection       'CAD-4 (Schagen <i>et al.</i>,  1989)'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'local programs'
_computing_structure_refinement  'RAELS (Rae, 1996)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3813
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.19
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             792.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.85
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2127
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.058
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.065
_reflns_number_gt                2127
_reflns_number_total             3628
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2304.cif
_cod_data_source_block           I
_cod_original_cell_volume        2070.0(10)
_cod_database_code               2215975
_cod_database_fobs_code          2215975