Crystal structure of 2-methoxy-6-(((2-(1-methyl-1H-benzo[d] imidazol-2-yl)phenyl)imino)methyl)phenol — ethanol (1/1), C24H25N3O3
Zhang, Dong-Mei; Zhou, Ting-Ting; Li, Jia-Wen; Zhang, Fan; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 469–471; doi:10.1515/ncrs-2015-0143

data_8106910
_publ_section_title
;
 Crystal structure of 2-methoxy-6-(((2-(1-methyl-1H-benzo[d]
 imidazol-2-yl)phenyl)imino)methyl)phenol --- ethanol (1/1), C24H25N3O3
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              469
_journal_page_last               471
_journal_paper_doi               10.1515/ncrs-2015-0143
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C22 H19 N3 O2, C2 H6 O'
_chemical_formula_sum            'C24 H25 N3 O3'
_chemical_formula_weight         403.47
_chemical_name_systematic
;
2-methoxy-6-(((2-(1-methyl-1H-benzo[d] imidazol-2-yl)phenyl)
imino)methyl)phenol - ethanol (1/1)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 116.990(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2246(7)
_cell_length_b                   21.2529(7)
_cell_length_c                   10.6924(6)
_cell_measurement_reflns_used    1919
_cell_measurement_temperature    102.0
_cell_measurement_theta_max      29.5717
_cell_measurement_theta_min      3.5767
_cell_volume                     2070.4(2)
_computing_cell_refinement       'CrysAlis^Pro^ [8]'
_computing_data_collection       'CrysAlis^Pro^ [8]'
_computing_data_reduction        'CrysAlis^Pro^ [8]'
_computing_molecular_graphics    'Diamond 3.2i [10]'
_computing_publication_material  'OLEX2 1.1   [11]'
_computing_structure_refinement  'SHELXL-2013 [9]'
_computing_structure_solution    'SHELXS-2013 [9]'
_diffrn_ambient_temperature      102.0
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -48.00  -20.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  -37.0000 -150.0000 28

  2 omega    2.00   37.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  -37.0000 -150.0000 35

  3 omega  -36.00    4.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  -77.0000 -180.0000 40

  4 omega   14.00   45.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  -77.0000 -180.0000 31

  5 omega   -6.00   86.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   77.0000  -30.0000 92
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0517455000
_diffrn_orient_matrix_UB_12      -0.0073930000
_diffrn_orient_matrix_UB_13      -0.0248585000
_diffrn_orient_matrix_UB_21      0.0161100000
_diffrn_orient_matrix_UB_22      0.0324555000
_diffrn_orient_matrix_UB_23      -0.0002387000
_diffrn_orient_matrix_UB_31      0.0559306000
_diffrn_orient_matrix_UB_32      -0.0025244000
_diffrn_orient_matrix_UB_33      0.0701423000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9252
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.58
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0409P)^2^+0.2004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                2925
_reflns_number_total             4065
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0143_suppl.cif
_cod_data_source_block           exp_3124
_cod_database_code               8106910
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32