4-Benzoyl-3,4-dihydro-2<i>H</i>-1,4-benzoxazine-2-carbonitrile: refinement using a multipolar atom model
Ejsmont, Krzysztof; Joly, Jean-Pierre; Wenger, Emmanuel; Guillot, Benoit; Jelsch, Christian; Acta Crystallographica Section C 65 (2009) o342–o344; doi:10.1107/S0108270109019544

data_2017183
_publ_section_title
;
 4-Benzoyl-3,4-dihydro-2<i>H</i>-1,4-benzoxazine-2-carbonitrile:
 refinement using a multipolar atom model
;
_journal_coeditor_code           GG3197
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o342
_journal_page_last               o344
_journal_paper_doi               10.1107/S0108270109019544
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C16 H12 N2 O2'
_chemical_formula_moiety         'C16 H12 N2 O2'
_chemical_formula_sum            'C16 H12 N2 O2'
_chemical_formula_weight         264.28
_chemical_name_systematic
;
4-Benzoyl-3,4-dihydro-2<i>H</i>-1,4-benzoxazine-2-carbonitrile
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000
_cell_angle_beta                 107.200(4)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   11.8920(4)
_cell_length_b                   7.3590(2)
_cell_length_c                   15.8860(10)
_cell_measurement_reflns_used    21257
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      34.9191
_cell_measurement_theta_min      3.0701
_cell_volume                     1328.06(11)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'MoPro (Guillot <i>et al.</i>,  2001; Jelsch <i>et al.</i>,  2005)'
_computing_structure_refinement
'MoPro (Guillot <i>et al.</i>,  2001; Jelsch <i>et al.</i>,  2005)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 10.4508
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 2.082
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.08346
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53523
_diffrn_reflns_theta_full        30.64
_diffrn_reflns_theta_max         30.64
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.9497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.139
_refine_diff_density_min         -0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4047
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.464
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w = 1/[7.29\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0219
_refine_ls_wR_factor_ref         0.0231
_reflns_number_gt                2724
_reflns_number_total             4047
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3197.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017183