Synthetic Method to Form 2,2'-Bis(naphthoquinone) Compounds.
Jha, Vishwajeet; Goyal, Navneet; Stevens, Cheryl K.; Stevens, Edwin; Sridhar, Jayalakshmi; The Journal of organic chemistry 82 (2017) 13686–13692; doi:10.1021/acs.joc.7b02501

data_4033195
_publ_section_title
;
 Synthetic Method to Form 2,2'-Bis(naphthoquinone) Compounds.
;
_journal_issue                   24
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              13686
_journal_page_last               13692
_journal_paper_doi               10.1021/acs.joc.7b02501
_journal_volume                  82
_journal_year                    2017
_chemical_formula_moiety         'C30 H30 O6'
_chemical_formula_sum            'C30 H30 O6'
_chemical_formula_weight         486.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 107.388(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.844(3)
_cell_length_b                   5.5118(9)
_cell_length_c                   12.7313(16)
_cell_measurement_reflns_used    8067
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.424
_cell_measurement_theta_min      3.203
_cell_volume                     1261.9(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX II Kappa CCD Diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13237
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.479
_diffrn_reflns_theta_min         1.132
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.6855
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       plate
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+3.9729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.1771
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2069
_reflns_number_total             2529
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo7b02501_si_002.cif
_cod_data_source_block           jaya01
_cod_depositor_comments          'Adding full bibliography for 4033195.cif.'
_cod_database_code               4033195
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              94049
_shelx_hkl_checksum              37348