4-(1<i>H</i>-Benzimidazol-2-ylmethoxy)-3-methoxybenzaldehyde tetrahydrate
Jasinski, Jerry P.; Golen, James A.; Samshuddin, S.; Narayana, B.; Yathirajan, H. S.; Acta Crystallographica Section E 67 (2011) o2021–o2022; doi:10.1107/S1600536811027164

data_2231209
_publ_section_title
;
 4-(1<i>H</i>-Benzimidazol-2-ylmethoxy)-3-methoxybenzaldehyde
 tetrahydrate
;
_journal_coeditor_code           LH5279
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2021
_journal_page_last               o2022
_journal_paper_doi               10.1107/S1600536811027164
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H14 N2 O3, 4H2 O'
_chemical_formula_moiety         'C16 H14 N2 O3, 4(H2 O)'
_chemical_formula_sum            'C16 H22 N2 O7'
_chemical_formula_weight         354.36
_chemical_name_systematic
;
4-(1<i>H</i>-Benzimidazol-2-ylmethoxy)-3-methoxybenzaldehyde tetrahydrate
;
_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
_cell_angle_alpha                107.965(10)
_cell_angle_beta                 90.906(8)
_cell_angle_gamma                91.769(8)
_cell_formula_units_Z            2
_cell_length_a                   6.8953(6)
_cell_length_b                   11.4266(13)
_cell_length_c                   11.7287(14)
_cell_measurement_reflns_used    4026
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.29
_cell_measurement_theta_min      3.43
_cell_volume                     878.32(17)
_computing_cell_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2010)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8245
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.9792
_exptl_absorpt_correction_T_min  0.9639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2010)'
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4539
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0835P)^2^+0.1390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1519
_reflns_number_gt                3499
_reflns_number_total             4539
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5279.cif
_cod_data_source_block           I
_cod_original_cell_volume        878.32(16)
_cod_database_code               2231209
_cod_database_fobs_code          2231209