4-(1<i>H</i>-Benzimidazol-2-ylmethoxy)-3-ethoxybenzaldehyde trihydrate
Jasinski, Jerry P.; Braley, Adam N.; Samshuddin, S.; Narayana, B.; Yathirajan, H. S.; Acta Crystallographica Section E 66 (2010) o2052–; doi:10.1107/S1600536810027455

data_2226864
_publ_section_title
;
 4-(1<i>H</i>-Benzimidazol-2-ylmethoxy)-3-ethoxybenzaldehyde trihydrate
;
_journal_coeditor_code           FL2307
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2052
_journal_paper_doi               10.1107/S1600536810027455
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H16 N2 O3, 3H2 O'
_chemical_formula_moiety         'C17 H16 N2 O3, 3(H2 O)'
_chemical_formula_sum            'C17 H22 N2 O6'
_chemical_formula_weight         350.37
_chemical_name_systematic
;
4-(1<i>H</i>-Benzimidazol-2-ylmethoxy)-3-ethoxybenzaldehyde trihydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3020(15)
_cell_length_b                   9.3170(19)
_cell_length_c                   25.950(5)
_cell_measurement_reflns_used    3976
_cell_measurement_temperature    100
_cell_measurement_theta_max      77.1800
_cell_measurement_theta_min      4.7423
_cell_volume                     1765.4(6)
_computing_cell_refinement
'<i>CrysAlis RED</i> (Oxford Diffraction, 2007)'
_computing_data_collection
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2007)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i>  (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur with a Ruby (Gemini CCD) detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            4635
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         77.38
_diffrn_reflns_theta_min         5.85
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlisRED</i>; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.160
_refine_ls_extinction_coef       0.018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         2130
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0683P)^2^+0.1610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                2030
_reflns_number_total             2130
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2307.cif
_cod_data_source_block           I
_cod_database_code               2226864
_cod_database_fobs_code          2226864