Crystal structure of 1-(1H-benzimidazol-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one, C16H11N3O3
Yvon Bibila Mayaya Bisseyou; Benoît Guillot; Drissa Sissouma; Claude Lecomte; Jules Tenon Abodou; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 126–; doi:

data_8103125
_publ_section_title
;
 Crystal structure of
 1-(1H-benzimidazol-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one, C16H11N3O3
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              126
_journal_volume                  226
_journal_year                    2011
_chemical_formula_moiety         'C16 H11 N3 O3'
_chemical_formula_sum            'C16 H11 N3 O3'
_chemical_formula_weight         293.28
_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
_cell_angle_alpha                90
_cell_angle_beta                 96.8850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3959(2)
_cell_length_b                   5.70850(10)
_cell_length_c                   24.8921(7)
_cell_measurement_reflns_used    30696
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      2.18
_cell_volume                     1325.50(5)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia,1997)  
;
_computing_publication_material  'WinGX     (Farrugia, 1999)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            30696
_diffrn_reflns_theta_full        27.291
_diffrn_reflns_theta_max         27.848
_diffrn_reflns_theta_min         2.183
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.490
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       20(60)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.4341
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2805
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.0013231
_refine_ls_shift/su_mean         0.5188034
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.10P)^2^ + 0.00P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1633
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1520
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                2905
_reflns_number_total             3155
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0393
_oxford_refine_ls_scale          2.64(5)
_oxford_reflns_number_all        3155
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            1267-3337.cff
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c  '
_cod_database_code               8103125