Model Studies of 6,7-Indolequinone Cofactors of Quinoprotein Amine Dehydrogenases
Yoko Murakami; Noriyuki Yoshimoto; Nobutaka Fujieda; Kei Ohkubo; Tatsuhiko Hasegawa; Kenji Kano; Shunichi Fukuzumi; Shinobu Itoh; Journal of Organic Chemistry 72 (2007) 3369–3380; doi:10.1021/jo0700272

data_4022867
_publ_section_title
;
 Model Studies of 6,7-Indolequinone Cofactors
 of Quinoprotein Amine Dehydrogenases
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3369
_journal_page_last               3380
_journal_paper_doi               10.1021/jo0700272
_journal_volume                  72
_journal_year                    2007
_chemical_formula_moiety         'C24 H22 N2 O4 S '
_chemical_formula_sum            'C24 H22 N2 O4 S'
_chemical_formula_weight         434.51
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.8016(8)
_cell_length_b                   10.8598(5)
_cell_length_c                   24.891(1)
_cell_measurement_reflns_used    21400
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.2
_cell_volume                     4001.0(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9971
_diffrn_measured_fraction_theta_max 0.9971
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            39623
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1824.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.44
_refine_diff_density_min         -1.83
_refine_ls_extinction_coef       -39(23)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     303
_refine_ls_number_reflns         14462
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 0.3000\s(Fo^2^) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0450
_reflns_number_gt                14462
_reflns_number_total             37355
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo0700272si20070106_040734_1.cif
_cod_data_source_block           '_AmTQ-Ts'
_cod_original_formula_sum        'C24 H22 N2 O4 S '
_cod_database_code               4022867