An enzymatic route to a benzocarbazole framework using bacterial CotA laccase
Sousa, Ana Catarina; Piedade, M. Fátima M. M.; Martins, Lígia O.; Robalo, M. Paula; Green Chem. 17 (2015) 1429–; doi:10.1039/C4GC02511C

data_7219331
_publ_section_title
;
 An enzymatic route to a benzocarbazole framework using bacterial CotA
 laccase
;
_journal_issue                   3
_journal_name_full               'Green Chem.'
_journal_page_first              1429
_journal_paper_doi               10.1039/C4GC02511C
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C30 H27 N5, C3 H6 O'
_chemical_formula_sum            'C33 H33 N5 O'
_chemical_formula_weight         515.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2014-12-23 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.942(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9187(17)
_cell_length_b                   9.8408(15)
_cell_length_c                   24.353(4)
_cell_measurement_reflns_used    1155
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.34
_cell_measurement_theta_min      2.69
_cell_volume                     2783.8(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1204
_diffrn_reflns_av_unetI/netI     0.1516
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20479
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.118
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0115(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5259
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.1543
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0532P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1455
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2529
_reflns_number_total             5259
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4gc02511c2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7219331.cif.'
_cod_database_code               7219331
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.989
_shelx_estimated_absorpt_t_max   0.995
_shelx_res_checksum              93535
_shelx_hkl_checksum              43848