2,2'-{[2-(2-Chlorophenyl)-4-methylimidazolidine-1,3-diyl]bis(methylene)}diphenol
Rivera, Augusto; Cárdenas, Lorena; Ríos-Motta, Jaime; Kučeraková, Monika; Dušek, Michal; Acta Crystallographica Section E 69 (2013) o1221–o1222; doi:10.1107/S1600536813017923

data_2238324
_publ_section_title
;
 2,2'-{[2-(2-Chlorophenyl)-4-methylimidazolidine-1,3-diyl]bis(methylene)}diphenol
;
_journal_coeditor_code           BX2443
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1221
_journal_page_last               o1222
_journal_paper_doi               10.1107/S1600536813017923
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C24 H25 Cl1 N2 O2'
_chemical_formula_moiety         'C24 H25 Cl1 N2 O2'
_chemical_formula_sum            'C24 H25 Cl N2 O2'
_chemical_formula_weight         408.9
_chemical_name_systematic
2,2'-{[2-(2-Chlorophenyl)-4-methylimidazolidine-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                 94.168(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0281(2)
_cell_length_b                   9.7903(3)
_cell_length_c                   30.3813(6)
_cell_measurement_reflns_used    10626
_cell_measurement_temperature    119.8(6)
_cell_measurement_theta_max      67.04
_cell_measurement_theta_min      2.91
_cell_volume                     2084.92(10)
_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 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle 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           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            25057
_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        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         1.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2010)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.3023
_exptl_crystal_description       'polygon shape'
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.075
_refine_diff_density_max         1.29
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.66
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    94
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3732
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.0239
_refine_ls_shift/su_mean         0.0039
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0004F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                3164
_reflns_number_total             3732
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bx2443.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24 H25 Cl1 N2 O2'
_cod_database_code               2238324
_cod_database_fobs_code          2238324