<i>cis</i>-3,3'-Dimethyldibenzo-18-crown-6
Mei-Ju Niu; Jian-Min Dou; Xian-Qiang Huang; Da-Qi Wang; Acta Crystallographica Section E 63 (2007) o1071–o1072; doi:10.1107/S1600536807002243

data_2212128
_publ_section_title
;
 <i>cis</i>-3,3'-Dimethyldibenzo-18-crown-6
;
_journal_coeditor_code           CV2180
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1071
_journal_page_last               o1072
_journal_paper_doi               10.1107/S1600536807002243
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C22 H28 O6'
_chemical_formula_moiety         'C22 H28 O6'
_chemical_formula_sum            'C22 H28 O6'
_chemical_formula_weight         388.44
_chemical_name_common            cis-3,3'-Dimethyldibenzo-18-crown-6
_chemical_name_systematic
;
10,26-dimethyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.0^9,14^]tetracosa-
9,11,13,22,24,26-hexaene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.386(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.354(3)
_cell_length_b                   7.828(3)
_cell_length_c                   29.122(11)
_cell_measurement_reflns_used    2263
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.092
_cell_measurement_theta_min      2.359
_cell_volume                     2123.0(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART 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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            10489
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9759
_exptl_absorpt_correction_T_min  0.9658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3714
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0625
_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^)+(0.0806P)^2^+1.8496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.2102
_reflns_number_gt                1897
_reflns_number_total             3714
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2180.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2212128
_cod_database_fobs_code          2212128