Unlocking mild-condition benzene ring contraction using nonheme diiron <i>N</i>-oxygenase.
Guo, Yuan-Yang; Tian, Ze-Hua; Ma, ChunHua; Han, Yu-Chen; Bai, DaChang; Jiang, ZhiYong; Chemical science 14 (2023) 11907–11913; doi:10.1039/d3sc04660e

data_1570104
_publ_section_title
;
 Unlocking mild-condition benzene ring contraction using nonheme diiron
 <i>N</i>-oxygenase.
;
_journal_issue                   42
_journal_name_full               'Chemical science'
_journal_page_first              11907
_journal_page_last               11913
_journal_paper_doi               10.1039/d3sc04660e
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C17 H14 N2 O2'
_chemical_formula_sum            'C17 H11 N2 O2'
_chemical_formula_weight         278.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2022-09-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-09-28 deposited with the CCDC.	2023-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.396(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9490(3)
_cell_length_b                   7.20400(10)
_cell_length_c                   13.9933(2)
_cell_measurement_reflns_used    4214
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.4810
_cell_measurement_theta_min      6.3090
_cell_volume                     1403.70(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -71.00  28.00   1.00    1.35    --  -35.62  92.00  63.00   99
  2  \w     -7.00  71.00   1.00    1.35    --   35.62 -92.00 -49.00   78
  3  \w    100.00 176.00   1.00    5.42    --  107.12  92.00  63.00   76
  4  \w     38.00 109.00   1.00    5.42    --  107.12 -92.00 -49.00   71
  5  \w   -105.00 -17.00   1.00    1.35    --  -35.62 -38.00  90.00   88
  6  \w     57.00 108.00   1.00    1.35    --   35.62 178.00 120.00   51
  7  \w     57.00 108.00   1.00    1.35    --   35.62 178.00 -60.00   51
  8  \w      1.00  75.00   1.00    1.35    --   35.62 -99.00 120.00   74
  9  \w     57.00 108.00   1.00    1.35    --   35.62 178.00-150.00   51
 10  \w     55.00 108.00   1.00    1.35    --   35.62-178.00 -30.00   53
 11  \w     40.00 125.00   1.00    5.42    --  107.12 -61.00 -30.00   85
 12  \w     38.00 110.00   1.00    5.42    --  107.12 -95.00 -30.00   72
 13  \w     90.00 176.00   1.00    5.42    --  107.12  45.00  90.00   86
 14  \w     38.00 110.00   1.00    5.42    --  107.12 -95.00 120.00   72
 15  \w     37.00 129.00   1.00    5.42    --  107.12 -30.00  60.00   92
 16  \w     38.00 110.00   1.00    5.42    --  107.12 -95.00-120.00   72
 17  \w     69.00 178.00   1.00    5.42    --  107.12  15.00  30.00  109
 18  \w   -103.00 -21.00   1.00    1.35    --  -35.62 -57.00   0.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7841
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.579
_diffrn_reflns_theta_min         6.337
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       needle
_exptl_crystal_F_000             572
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         2688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0716
_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^)+(0.1408P)^2^+0.5328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2156
_refine_ls_wR_factor_ref         0.2230
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2289
_reflns_number_total             2688
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc04660e2.cif
_cod_data_source_block           gyy-20191220
_cod_depositor_comments
'Adding full bibliography for 1570103--1570104.cif.'
_cod_database_code               1570104
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;