6,6'-Dimethoxy-2,2'-(2,2,4-trimethylimidazolidine-1,3-diyldimethylene)diphenol
Xia, H.-T.; Liu, Y.-F.; Yang, S.-P.; Wang, D.-Q.; Acta Crystallographica Section E 63 (2007) o680–o682; doi:10.1107/S1600536807001018

data_2211996
_publ_section_title
6,6'-Dimethoxy-2,2'-(2,2,4-trimethylimidazolidine-1,3-diyldimethylene)diphenol
_journal_coeditor_code           AT2197
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o680
_journal_page_last               o682
_journal_paper_doi               10.1107/S1600536807001018
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C22 H30 N2 O4'
_chemical_formula_moiety         'C22 H30 N2 O4'
_chemical_formula_sum            'C22 H30 N2 O4'
_chemical_formula_weight         386.48
_chemical_name_systematic
;
6,6'-Dimethoxy-2,2'-(2,2,4-trimethylimidazolidine-1,3-
dimethyldimethylene)diphenol
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.260(3)
_cell_angle_beta                 85.659(3)
_cell_angle_gamma                84.541(4)
_cell_formula_units_Z            2
_cell_length_a                   9.879(2)
_cell_length_b                   10.443(2)
_cell_length_c                   10.941(3)
_cell_measurement_reflns_used    936
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.997
_cell_measurement_theta_min      2.216
_cell_volume                     1042.7(4)
_computing_cell_refinement       <i>SMART</i>
_computing_data_collection       '<i>SMART</i> (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0919
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5397
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9899
_exptl_absorpt_correction_T_min  0.9670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3598
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1375
_reflns_number_gt                1679
_reflns_number_total             3598
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2197.cif
_cod_data_source_block           I
_cod_database_code               2211996
_cod_database_fobs_code          2211996