Naphthalene-dioxygenase catalysed cis-dihydroxylation of bicyclic azaarenes
Chopard, Claude; Bertho, Gildas; Prangé, Thierry; RSC Adv. 2 (2012) 605–; doi:10.1039/C1RA00706H

data_7238454
_publ_section_title
;
 Naphthalene-dioxygenase catalysed cis-dihydroxylation of bicyclic
 azaarenes
;
_journal_issue                   2
_journal_name_full               'RSC Adv.'
_journal_page_first              605
_journal_paper_doi               10.1039/C1RA00706H
_journal_volume                  2
_journal_year                    2012
_chemical_formula_sum            'C16 H13 B Br N O2'
_chemical_formula_weight         341.98
_chemical_name_common            7d2B
_chemical_name_systematic
;
4-bromophenylboronate derivative of [7S,8R]-1-methyl-
7,8-dihydroisoquinoline-7,8-diol
;
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 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                 107.93(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.683(2)
_cell_length_b                   4.267(2)
_cell_length_c                   14.339(2)
_cell_measurement_temperature    110(2)
_cell_volume                     738.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'ADSC Quantum'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.92000
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0154
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1632
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         1500
_exptl_absorpt_coefficient_mu    5.562
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.147
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(20)
_refine_ls_extinction_coef       0.027(12)
_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   2.689
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         1632
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      2.688
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0829
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.068
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2513
_refine_ls_wR_factor_ref         0.2514
_reflns_number_gt                1629
_reflns_number_total             1632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ra00706h.txt
_cod_data_source_block           claude7d2B
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P21
_cod_original_formula_sum        'C16 H13 B Br N1 O2'
_cod_database_code               7238454