2-Bromomethyl-3-(2-ethylphenyl)-4(3<i>H</i>)-quinazolinone
Barakat, S. E.-S.; Lindner, H. J.; Acta Crystallographica Section C 52 (1996) 1703–1705; doi:10.1107/S0108270196001291

data_2005070
_publ_section_title
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 2-Bromomethyl-3-(2-ethylphenyl)-4(3<i>H</i>)-quinazolinone
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1703
_journal_page_last               1705
_journal_paper_doi               10.1107/S0108270196001291
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C17 H15 Br N2 O'
_chemical_formula_weight         343.22
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                75.480(10)
_cell_angle_beta                 78.250(10)
_cell_angle_gamma                73.460(10)
_cell_formula_units_Z            4
_cell_length_a                   15.890(5)
_cell_length_b                   13.093(4)
_cell_length_c                   7.828(3)
_cell_measurement_reflns_used    58
_cell_measurement_temperature    298
_cell_measurement_theta_max      20.3
_cell_measurement_theta_min      16.95
_cell_volume                     1495.9(9)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1987a)'
_computing_data_reduction
'REDU4 (Stoe & Cie, 1987b), Xtal (Hall, Flack & Stewart, 1992)'
_computing_molecular_graphics    Xtal
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       Stoe-Stadi4
_diffrn_measurement_method       \w/2\q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0127
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4626
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.748
_exptl_absorpt_correction_T_max  0.641
_exptl_absorpt_correction_T_min  0.550
_exptl_absorpt_correction_type   'numeric, integration'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.514
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.957
_refine_ls_goodness_of_fit_obs   0.974
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         3919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_restrained_S_obs      0.974
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_obs          0.0348
_refine_ls_shift/esd_max         0.014
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1185
_refine_ls_wR_factor_obs         0.1061
_reflns_number_observed          3110
_reflns_number_total             3919
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1282.cif
_cod_data_source_block           dat368b
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005070