<i>ap</i>-8-Chloro-1,4-dimethyl-9-(2-methylbenzyl)triptycene and <i>sc</i>*(9<i>S</i>*)-8-Chloro-1,4-dimethyl-9-(2-methylbenzyl)triptycene
Nemoto, T.; Ohashi, Y.; Yamamoto, G.; Acta Crystallographica Section C 52 (1996) 716–720; doi:10.1107/S0108270195009048

data_2004566
_publ_section_title
;
 <i>ap</i>-8-Chloro-1,4-dimethyl-9-(2-methylbenzyl)triptycene and
 <i>sc</i>*(9<i>S</i>*)-8-Chloro-1,4-dimethyl-9-(2-methylbenzyl)triptycene
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              716
_journal_page_last               720
_journal_paper_doi               10.1107/S0108270195009048
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C30 H25 Cl'
_chemical_formula_weight         420.95
_chemical_melting_point          242.0
_chemical_name_systematic
;
 sc^*^(9S^*^)-8-chloro-1,4-dimethyl-9-(2-methylbenzyl)triptycene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.13(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.803(3)
_cell_length_b                   8.4646(10)
_cell_length_c                   11.083(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2210.6(6)
_computing_cell_refinement       'Rigaku AFC software'
_computing_data_collection       'Rigaku AFC software'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Rigaku AFC-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2842
_diffrn_reflns_theta_max         62.46
_diffrn_reflns_theta_min         3.75
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.620
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      1.264
_exptl_crystal_density_method    'flotation in CCl~4~/C~6~H~12~'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.645
_refine_ls_extinction_coef       0.0040(7)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.109
_refine_ls_goodness_of_fit_obs   1.143
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         2771
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.146
_refine_ls_restrained_S_obs      1.179
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_obs          0.0890
_refine_ls_shift/esd_max         -0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0983P)^2^ + 3.5398P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.2291
_refine_ls_wR_factor_obs         0.2190
_reflns_number_observed          2415
_reflns_number_total             2772
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            as1189.cif
_cod_data_source_block           cm3sc1
_cod_original_cell_volume        2210.5(5)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C30 H25 Cl1'
_cod_database_code               2004566