Methyl 4-(1<i>H</i>-benzimidazol-2-yl)benzoate trihydrate
Gupta, Parna; Mandal, Soumik; Acta Crystallographica Section E 66 (2010) o2754–; doi:10.1107/S1600536810039188

data_2227400
_publ_section_title
;
 Methyl 4-(1<i>H</i>-benzimidazol-2-yl)benzoate trihydrate
;
_journal_coeditor_code           DS2060
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2754
_journal_paper_doi               10.1107/S1600536810039188
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H12 N2 O2, 3H2 O'
_chemical_formula_moiety         'C15 H12 N2 O2, 3(H2 O)'
_chemical_formula_sum            'C15 H18 N2 O5'
_chemical_formula_weight         306.32
_chemical_name_systematic
;
Methyl 4-(1<i>H</i>-benzimidazol-2-yl)benzoate trihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.718(3)
_cell_angle_beta                 101.718(4)
_cell_angle_gamma                97.621(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8308(3)
_cell_length_b                   10.8165(5)
_cell_length_c                   11.5254(8)
_cell_measurement_reflns_used    8743
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      40.67
_cell_measurement_theta_min      2.17
_cell_volume                     734.41(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10457
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.409
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1051P)^2^+0.1366P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                2873
_reflns_number_total             3194
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ds2060.cif
_cod_data_source_block           I
_cod_database_code               2227400
_cod_database_fobs_code          2227400