6,6'-Dimethyl-2,2'-[imidazolidine-1,3-diylbis(methylene)]diphenol
Rivera, Augusto; Nerio, Luz Stella; Bolte, Michael; Acta Crystallographica Section E 70 (2014) o243–; doi:10.1107/S1600536814002128

data_2239420
_publ_section_title
;
 6,6'-Dimethyl-2,2'-[imidazolidine-1,3-diylbis(methylene)]diphenol
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o243
_journal_paper_doi               10.1107/S1600536814002128
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C19 H24 N2 O2'
_chemical_formula_moiety         'C19 H24 N2 O2'
_chemical_formula_sum            'C19 H24 N2 O2'
_chemical_formula_weight         312.40
_chemical_melting_point_gt       403
_chemical_melting_point_lt       404
_chemical_name_systematic
;
6,6'-Dimethyl-2,2'-[imidazolidine-1,3-diylbis(methylene)]diphenol
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.940(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6271(11)
_cell_length_b                   13.5780(9)
_cell_length_c                   10.1997(9)
_cell_measurement_reflns_used    17856
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      3.39
_cell_volume                     1663.7(2)
_computing_cell_refinement       '<i>X-AREA</i> (Stoe & Cie, 2001)'
_computing_data_collection       '<i>X-AREA</i> (Stoe & Cie, 2001)'
_computing_data_reduction        '<i>X-AREA</i> (Stoe & Cie, 2001)'
_computing_molecular_graphics
;
<i>XP</i> in <i>SHELXTL-Plus</i> (Sheldrick, 2008)
;
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Genix 3D multilayer optics'
_diffrn_radiation_source         'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16285
_diffrn_reflns_theta_full        25.91
_diffrn_reflns_theta_max         25.91
_diffrn_reflns_theta_min         3.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9903
_exptl_absorpt_correction_T_min  0.9737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>X-AREA</i>; Stoe & Cie, 2001)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.172
_refine_ls_extinction_coef       0.017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+0.4801P]whereP=(Fo^2^+2Fc^2^)/3
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                2803
_reflns_number_total             3207
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fb2295sup1.cif
_cod_data_source_block           I
_cod_database_code               2239420
_cod_database_fobs_code          2239420