Synthesis of a Cyclophane Bearing Two Benz[a]anthracene Units Connected at the 5 and 7 Positions with Two Naphth-1,4-diyl Groups.
Thakellapalli, Haresh; Farajidizaji, Behzad; Li, Shuangjiang; Heller, Josef C.; Zhang, Yu; Akhmedov, Novruz G.; Milsmann, Carsten; Petersen, Jeffrey L.; Wang, Kung K.; The Journal of organic chemistry 83 (2018) 2455–2459; doi:10.1021/acs.joc.7b03081

data_4033498
_publ_section_title
;
 Synthesis of a Cyclophane Bearing Two Benz[a]anthracene Units Connected
 at the 5 and 7 Positions with Two Naphth-1,4-diyl Groups.
;
_journal_issue                   4
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              2455
_journal_page_last               2459
_journal_paper_doi               10.1021/acs.joc.7b03081
_journal_volume                  83
_journal_year                    2018
_chemical_formula_sum            'C29 H17 Cl3'
_chemical_formula_weight         471.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 97.2531(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8710(4)
_cell_length_b                   13.5010(5)
_cell_length_c                   16.5306(6)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      32.5919
_cell_measurement_theta_min      2.9665
_cell_volume                     2185.38(14)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XS, VERSION 2013/1'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS D8 Venture fixed chi'
_diffrn_measurement_method       'omega scan, PHOTON 100 CMOS'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22945
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.97
_diffrn_source_type              'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear colorless'
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.149
_refine_diff_density_max         1.816
_refine_diff_density_min         -0.539
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0534P)^2^+2.3473P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                4897
_reflns_number_total             6362
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo7b03081_si_002.cif
_cod_data_source_block           kw39cms
_cod_depositor_comments          'Adding full bibliography for 4033498.cif.'
_cod_database_code               4033498
_shelx_res_checksum              64887
_shelx_hkl_checksum              56840