1-(4-Chlorobenzoyl)-2,7-dimethoxynaphthalene
Mitsui, Ryosuke; Nakaema, Kosuke; Noguchi, Keiichi; Okamoto, Akiko; Yonezawa, Noriyuki; Acta Crystallographica Section E 64 (2008) o1278–; doi:10.1107/S1600536808017297

data_2218742
_publ_section_title
;
 1-(4-Chlorobenzoyl)-2,7-dimethoxynaphthalene
;
_journal_coeditor_code           IS2299
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1278
_journal_paper_doi               10.1107/S1600536808017297
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C19 H15 Cl O3'
_chemical_formula_moiety         'C19 H15 Cl O3'
_chemical_formula_sum            'C19 H15 Cl O3'
_chemical_formula_weight         326.76
_chemical_melting_point_gt       394.5
_chemical_melting_point_lt       394.8
_chemical_name_systematic
;
1-(4-Chlorobenzoyl)-2,7-dimethoxynaphthalene
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.6033(3)
_cell_length_b                   16.0751(7)
_cell_length_c                   30.2216(12)
_cell_measurement_reflns_used    46869
_cell_measurement_temperature    296
_cell_measurement_theta_max      68.1
_cell_measurement_theta_min      3.1
_cell_volume                     3208.0(2)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0116
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            54984
_diffrn_reflns_theta_full        68.13
_diffrn_reflns_theta_max         68.13
_diffrn_reflns_theta_min         5.50
_exptl_absorpt_coefficient_mu    2.213
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>ABSCOR</i>; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.131
_refine_diff_density_min         -0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.057P)^2^+0.6411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                2453
_reflns_number_total             2919
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2299.cif
_cod_data_source_block           I
_cod_database_code               2218742
_cod_database_fobs_code          2218742