4-[2-Benzoyl-1-(benzoylmethyl)ethyl][2.2]paracyclophane
Kharitonov, V. G.; Antonov, D. Yu.; Rozenberg, V. I.; Nikanorov, V. A.; Yanovsky, A. I.; Struchkov, Yu. T.; Acta Crystallographica Section C 49 (1993) 612–615; doi:10.1107/S010827019201076X

data_2001916
_publ_contact_author
;
Dr. Alexander I. Yanovsky
Institute of Organoelement Compounds
28 Vavilov Street,
Moscow 117813
Russia
;
_publ_section_title
;
 4-[2-Benzoyl-1-(benzoylmethyl)ethyl][2.2]paracyclophane
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              612
_journal_page_last               615
_journal_paper_doi               10.1107/S010827019201076X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C33 H30 O2'
_chemical_formula_sum            'C33 H30 O2'
_chemical_formula_weight         458.57
_chemical_name_systematic
;
4-[2-benzoyl-1-(benzoylmethyl)ethyl][2.2]paracyclophane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.77(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.032(3)
_cell_length_b                   21.366(4)
_cell_length_c                   9.041(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      13
_cell_volume                     2473.0(9)
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1992)'
_computing_structure_solution    'SHELXTL-PLUS (Sheldrick, 1987)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measurement_device       'Siemens P3/PC'
_diffrn_measurement_method       \q/2\q
_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  0.0111
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5007
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       cubes
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.114
_refine_diff_density_min         -0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.022
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     436
_refine_ls_number_reflns         4766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.192
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_obs          0.0458
_refine_ls_shift/esd_max         -0.038
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.0553P)^2^+0.1277P]
where P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1432
_refine_ls_wR_factor_obs         0.0984
_reflns_number_observed          2872
_reflns_number_total             4797
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            na1020.cif
_cod_data_source_block           chalcon
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               2001916