1,17-Diphenyl-2,4,6,8,10,12,14,16-octaoxaheptadecane
Bats, Jan W.; Miculka, Christian; Noe, Christian R.; Acta Crystallographica Section C 63 (2007) o190–o192; doi:10.1107/S0108270107004830

data_2015869
_publ_section_title
;
 1,17-Diphenyl-2,4,6,8,10,12,14,16-octaoxaheptadecane
;
_journal_coeditor_code           JZ3053
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o190
_journal_page_last               o192
_journal_paper_doi               10.1107/S0108270107004830
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C21 H28 O8'
_chemical_formula_moiety         'C21 H28 O8'
_chemical_formula_sum            'C21 H28 O8'
_chemical_formula_weight         408.43
_chemical_name_systematic
;
1,17-Diphenyl-2,4,6,8,10,12,14,16-octaoxaheptadecane
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.38(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   47.506(8)
_cell_length_b                   5.392(2)
_cell_length_c                   8.288(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    178(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      36
_cell_volume                     2088.2(10)
_computing_cell_refinement       CAD-4
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      178(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0114
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8436
_diffrn_reflns_theta_full        69.96
_diffrn_reflns_theta_max         69.96
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  92
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.154
_refine_ls_abs_structure_details 'Flack (1983), with 1511 Friedel pairs'
_refine_ls_abs_structure_Flack   0.12(15)
_refine_ls_extinction_coef       0.00080(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3716
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.07P)^2^+0.26P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                3591
_reflns_number_total             3716
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz3053.cif
_cod_data_source_block           I
_cod_original_cell_volume        2088.3(10)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2015869
_cod_database_fobs_code          2015869