1,1'-Bis(3-methyl-3-phenylcyclobutyl)-2,2'-(azanediyl)diethanol
Şen, Fatih; Dinçer, Muharrem; Çukurovalı, Alaaddin; Yılmaz, Ibrahim; Acta Crystallographica Section E 68 (2012) o1052–; doi:10.1107/S1600536812010203

data_2234394
_publ_section_title
;
 1,1'-Bis(3-methyl-3-phenylcyclobutyl)-2,2'-(azanediyl)diethanol
;
_journal_coeditor_code           SJ5204
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1052
_journal_paper_doi               10.1107/S1600536812010203
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C26 H35 N O2'
_chemical_formula_moiety         'C26 H35 N O2'
_chemical_formula_sum            'C26 H35 N O2'
_chemical_formula_weight         393.55
_chemical_name_systematic
;
1,1'-Bis(3-methyl-3-phenylcyclobutyl)-2,2'-(azanediyl)diethanol
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.656(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.2156(4)
_cell_length_b                   33.2505(15)
_cell_length_c                   12.1792(8)
_cell_measurement_reflns_used    18482
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.68
_cell_measurement_theta_min      1.22
_cell_volume                     2355.3(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.1054
_diffrn_reflns_av_sigmaI/netI    0.0917
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26921
_diffrn_reflns_theta_full        26.27
_diffrn_reflns_theta_max         26.27
_diffrn_reflns_theta_min         1.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9943
_exptl_absorpt_correction_T_min  0.9665
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.630
_exptl_crystal_size_mid          0.343
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4737
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.2068
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0627P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1725
_reflns_number_gt                1740
_reflns_number_total             4737
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5204.cif
_cod_data_source_block           I
_cod_original_cell_volume        2355.3(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234394
_cod_database_fobs_code          2234394