2-[2-(4-Methoxyphenyl)-2,3-dihydro-1<i>H</i>-1,5-benzodiazepin-4-yl]phenol
Bibila Mayaya Bisseyou, Yvon; Adjou, Ané; Yapo, Yapi Marcellin; Bany, Guy Euloge; Kakou-Yao, R. C. A.; Acta Crystallographica Section E 66 (2010) o87–o88; doi:10.1107/S1600536809052258

data_2224555
_publ_section_title
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 2-[2-(4-Methoxyphenyl)-2,3-dihydro-1<i>H</i>-1,5-benzodiazepin-4-yl]phenol
;
_journal_coeditor_code           BQ2181
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o87
_journal_page_last               o88
_journal_paper_doi               10.1107/S1600536809052258
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C22 H20 N2 O2'
_chemical_formula_moiety         'C22 H20 N2 O2'
_chemical_formula_sum            'C22 H20 N2 O2'
_chemical_formula_weight         344.41
_chemical_melting_point_gt       413
_chemical_melting_point_lt       415
_chemical_name_systematic
;
2-[2-(4-Methoxyphenyl)-2,3-dihydro-1<i>H</i>-1,5-benzodiazepin-4-yl]phenol
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 117.699(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.5064(5)
_cell_length_b                   7.3811(2)
_cell_length_c                   19.5038(4)
_cell_measurement_reflns_used    19187
_cell_measurement_temperature    223
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3506.02(15)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      223
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.06
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19187
_diffrn_reflns_theta_full        27.303
_diffrn_reflns_theta_max         29.046
_diffrn_reflns_theta_min         1.672
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0370
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2507
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.000374
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
 Method = Robust Weighting (Prince, 1982)
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
 A~i~ are:
 76.3 80.0 28.8 -10.0 -11.5
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0905
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0650
_reflns_number_gt                2836
_reflns_number_total             2507
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bq2181.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2224555
_cod_database_fobs_code          2224555