2,2'-{[2-(2-Hydroxyphenyl)-4-methylimidazolidine-1,3-diyl]bis(methylene)}diphenol
Rivera, Augusto; Cárdenas, Lorena; Ríos-Motta, Jaime; Kučeráková, Monika; Dušek, Michal; Acta Crystallographica Section E 69 (2013) o1295–o1296; doi:10.1107/S1600536813019417

data_2238430
_publ_section_title
;
 2,2'-{[2-(2-Hydroxyphenyl)-4-methylimidazolidine-1,3-diyl]bis(methylene)}diphenol
;
_journal_coeditor_code           SJ5345
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1295
_journal_page_last               o1296
_journal_paper_doi               10.1107/S1600536813019417
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C24 H26 N2 O3'
_chemical_formula_moiety         'C24 H26 N2 O3'
_chemical_formula_sum            'C24 H26 N2 O3'
_chemical_formula_weight         390.47
_chemical_name_systematic
2,2'-{[2-(2-Hydroxyphenyl)-4-methylimidazolidine-1,3-diyl]bis(methylene)}diphenol
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.450(4)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   24.2482(10)
_cell_length_b                   9.8145(3)
_cell_length_c                   35.1675(15)
_cell_measurement_reflns_used    7208
_cell_measurement_temperature    119.8
_cell_measurement_theta_max      66.9784
_cell_measurement_theta_min      3.6742
_cell_volume                     8172.5(6)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      119.8
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Agilent Xcalibur Gemini ultra diffractometer with Atlas detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            15999
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlisPro
(Agilent Technologies, 2010). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        65.81
_diffrn_reflns_theta_max         67.08
_diffrn_reflns_theta_min         4.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       polygon
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.1979
_exptl_crystal_size_mid          0.1069
_exptl_crystal_size_min          0.0509
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.68
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    231
_refine_ls_number_parameters     556
_refine_ls_number_reflns         7053
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.0215
_refine_ls_shift/su_mean         0.0028
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0001F^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0475
_reflns_number_gt                5315
_reflns_number_total             7053
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sj5345.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2238430
_cod_database_fobs_code          2238430