Synthesis and Structure of 2,6,14- and 2,7,14-Trisubstituted Triptycene Derivatives
Chun Zhang; Chuan-Feng Chen; Journal of Organic Chemistry 71 (2006) 6626–6629; doi:10.1021/jo061067t

data_4021912
_publ_section_title
;
 Synthesis and Structure of 2,6,14- and 2,7,14-Trisubstituted
 Triptycene Derivatives
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6626
_journal_page_last               6629
_journal_paper_doi               10.1021/jo061067t
_journal_volume                  71
_journal_year                    2006
_chemical_formula_moiety         'C20 H11 N3 O6 '
_chemical_formula_sum            'C20 H11 N3 O6'
_chemical_formula_weight         389.32
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2006-04-30
_audit_creation_method           'by CrystalStructure 3.7.0'
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.472(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   18.570(3)
_cell_length_b                   9.8463(14)
_cell_length_c                   18.461(3)
_cell_measurement_reflns_used    3943
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.2
_cell_volume                     3319.2(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11933
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.90
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1600.00
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.37
_refine_ls_extinction_coef       0.0032(9)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3618
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0752P)^2^+4.1362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1508
_reflns_number_gt                3045
_reflns_number_total             3618
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo061067tsi20060525_042117.cif
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C20 H11 N3 O6 '
_cod_database_code               4021912