Attractive and repulsive effects in the interactions between electron-rich and electron-deficient groups in peri-substituted naphthalenes
O’Leary, Jane; Bell, Paul C.; Wallis, John D.; Schweizer, W. Bernd; Journal of the Chemical Society, Perkin Transactions 2  (2001) 133–; doi:10.1039/b008226k

data_7213441
_publ_section_title
;
 Attractive and repulsive effects in the interactions between
 electron-rich and electron-deficient groups in peri-substituted
 naphthalenes
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              133
_journal_paper_doi               10.1039/b008226k
_journal_year                    2001
_chemical_formula_sum            'C18 H16 O5'
_chemical_formula_weight         312.31
_chemical_name_systematic
; 
5-(8'-Methoxynaphthyl-1'-methylidene)-1,3-dioxan-4,6-dione 
;
_space_group_IT_number           9
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_cell_angle_gamma                90.00
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_cell_measurement_temperature    103(2)
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_cell_volume                     1495.5(6)
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_computing_data_reduction        'MolEN (Enraf-Nonius, 1990)'
_computing_molecular_graphics    'PLUTO, ORTEP (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1997)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       \o/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0000
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_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_number            1340
_diffrn_reflns_theta_full        66.97
_diffrn_reflns_theta_max         66.97
_diffrn_reflns_theta_min         5.87
_diffrn_standards_decay_%        .7
_diffrn_standards_interval_time  10000s
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.8841
_exptl_absorpt_correction_T_min  0.8171
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       prism
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.15(15)
_refine_ls_extinction_coef       0.0031(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.819
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         1317
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.837
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0806
_reflns_number_gt                1317
_reflns_number_total             1340
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            b008226ksup1.cif
_cod_data_source_block           X27079
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7213441