Structural studies of N-(2'-substituted phenyl)-9,10-dihydro-9,10-ethanoanthracene-11,12-dicarboximides by X-ray diffraction and NMR spectroscopy—proofs for CH/π interactions in liquid and solid phases
Gisbert Grossmann; Marek J. Potrzebowski; Sebastian Olejniczak; Natasza E. Ziółkowska; Grzegorz D. Bujacz; Wlodzimierz Ciesielski; Wiktor Prezdo; Valerii Nazarov; Vladislav Golovko; New J. Chem. 27 (2003) 1095–1101; doi:10.1039/b300759f

data_7050540
_publ_section_title
;
 Structural studies of N-(2'-substituted
 phenyl)-9,10-dihydro-9,10-ethanoanthracene-11,12-dicarboximides by
 X-ray diffraction and NMR spectroscopy---proofs for CH/\p interactions
 in liquid and solid phases
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              1095
_journal_page_last               1101
_journal_paper_doi               10.1039/b300759f
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C26 H21 N O3'
_chemical_formula_weight         395.44
_chemical_melting_point          466
_chemical_name_common
;N-(2'-Ethoxyphenyl)-9,10-dihydro-9,10-ethanoanthracene-11,12-
dicarboximide
;
_chemical_name_systematic
;N-(2'-Ethoxyphenyl)-9,10-dihydro-9,10-
ethanoanthracene-11,12-dicarboximide
;
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 108.16(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.900(2)
_cell_length_b                   12.637(3)
_cell_length_c                   15.214(4)
_cell_measurement_reflns_used    25
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      20.93
_cell_volume                     1991.2(8)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8427
_diffrn_reflns_theta_max         74.99
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.9975
_exptl_absorpt_correction_T_min  0.9160
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'(\y scan; North, Phillips & Mathews, 1968; Frenz, 1986)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       'monoclinic prism'
_exptl_crystal_F_000             832
_exptl_crystal_preparation       toluene
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.229
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     355
_refine_ls_number_reflns         3981
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+0.3164P]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1254
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                3698
_reflns_number_total             4100
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300759f.txt
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_hydrogen_treatment' value 'Refall' changed to 'refall'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+0.3164P]' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+0.3164P]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7050540