2,2'-[(4-Methyl-2-phenylimidazolidine-1,3-diyl)bis(methylene)]diphenol
Rivera, Augusto; Cárdenas, Lorena; Ríos-Motta, Jaime; Eigner, Václav; Dušek, Michal; Acta Crystallographica Section E 69 (2013) o1198–; doi:10.1107/S1600536813017893

data_2238425
_publ_section_title
;
 2,2'-[(4-Methyl-2-phenylimidazolidine-1,3-diyl)bis(methylene)]diphenol
;
_journal_coeditor_code           SJ5339
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1198
_journal_paper_doi               10.1107/S1600536813017893
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C24 H26 N2 O2'
_chemical_formula_moiety         'C24 H26 N2 O2'
_chemical_formula_sum            'C24 H26 N2 O2'
_chemical_formula_weight         374.5
_chemical_name_systematic
;
2,2'-[(4-Methyl-2-phenylimidazolidine-1,3-diyl)bis(methylene)]diphenol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.928(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8974(8)
_cell_length_b                   9.4893(5)
_cell_length_c                   12.5287(6)
_cell_measurement_reflns_used    3676
_cell_measurement_temperature    119.8(4)
_cell_measurement_theta_max      66.91
_cell_measurement_theta_min      3.53
_cell_volume                     2006.29(17)
_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 0.98
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur (Atlas, Gemini ultra)'
_diffrn_measurement_method       '\w scans'
_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  0.03
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8259
_diffrn_reflns_theta_full        66.75
_diffrn_reflns_theta_max         67.03
_diffrn_reflns_theta_min         5.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2010)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.2394
_exptl_crystal_description       'polygon shape'
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.349
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.18
_refine_ls_extinction_coef       32E2(5)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.51
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    151
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3491
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.0493
_refine_ls_shift/su_mean         0.0032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                2704
_reflns_number_total             3491
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sj5339.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238425
_cod_database_fobs_code          2238425