2,3-Dichloro-5,8-dimethoxy-1,4-naphthoquinone
Ukaegbu, Maraizu; Butcher, Ray J.; Enwerem, N. M.; Bakare, Oladapo; Hosten, Charles; Acta Crystallographica Section E 68 (2012) o2018–; doi:10.1107/S1600536812023926

data_2235364
_publ_section_title
;
 2,3-Dichloro-5,8-dimethoxy-1,4-naphthoquinone
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2018
_journal_paper_doi               10.1107/S1600536812023926
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C12 H8 Cl2 O4'
_chemical_formula_moiety         'C12 H8 Cl2 O4'
_chemical_formula_sum            'C12 H8 Cl2 O4'
_chemical_formula_weight         287.08
_chemical_name_systematic
;
2,3-Dichloro-5,8-dimethoxy-1,4-naphthoquinone
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.782(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.9366(2)
_cell_length_b                   15.6564(3)
_cell_length_c                   14.8505(3)
_cell_measurement_reflns_used    6065
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      72.3720
_cell_measurement_theta_min      3.0614
_cell_volume                     2243.80(8)
_computing_cell_refinement
;
CrysAlisPro (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlisPro (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlisPro (Oxford Diffraction, 2007)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8037
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         72.52
_diffrn_reflns_theta_min         5.38
_exptl_absorpt_coefficient_mu    5.270
_exptl_absorpt_correction_T_max  0.418
_exptl_absorpt_correction_T_min  0.154
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlisPro; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.8141
_exptl_crystal_size_mid          0.3003
_exptl_crystal_size_min          0.2312
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.268
_refine_ls_extinction_coef       0.00077(11)
_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   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+1.7012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0771
_reflns_number_gt                2156
_reflns_number_total             2199
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            bt5932.cif
_cod_data_source_block           I
_cod_original_cell_volume        2243.79(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2235364
_cod_database_fobs_code          2235364