Highly regioselective oxidation of C-H bonds in water using hydrogen peroxide by a cytochrome P450 mimicking iron complex.
Jana, Sandipan; De, Puja; Dey, Chinmay; Dey, Somdatta Ghosh; Dey, Abhishek; Gupta, Sayam Sen; Chemical science 14 (2023) 10515–10523; doi:10.1039/d3sc03495j

data_1569842
_publ_section_title
;
 Highly regioselective oxidation of C-H bonds in water using hydrogen
 peroxide by a cytochrome P450 mimicking iron complex.
;
_journal_issue                   38
_journal_name_full               'Chemical science'
_journal_page_first              10515
_journal_page_last               10523
_journal_paper_doi               10.1039/d3sc03495j
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C27 H27 N5 O4'
_chemical_formula_sum            'C27 H27 N5 O4'
_chemical_formula_weight         485.53
_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   geom
_audit_creation_date             2022-12-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-12-10 deposited with the CCDC.	2023-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.996(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9001(2)
_cell_length_b                   19.1517(3)
_cell_length_c                   10.59860(10)
_cell_measurement_reflns_used    3664
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.280
_cell_measurement_theta_min      4.458
_cell_volume                     2353.63(6)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13674
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.280
_diffrn_reflns_theta_min         4.458
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.985
_exptl_transmission_factor_min   0.946
_refine_diff_density_max         2.020
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0621
_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^)+(0.0915P)^2^+3.0803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1758
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3659
_reflns_number_total             4256
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc03495j2.cif
_cod_data_source_block           sj_pml1
_cod_depositor_comments
'Adding full bibliography for 1569841--1569842.cif.'
_cod_database_code               1569842
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N5(H5), N1(H1), N4(H4), N2(H2), C2(H2A), C5(H5A), C3(H3), C4(H4A), C26(H26),
 C22(H22), C25(H25), C24(H24), C23(H23), C11(H11), C12(H12), C13(H13), C15(H15),
  C14(H14)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C9(H9A,H9B,H9C)
;
_shelx_res_checksum              70183
_olex2_submission_special_instructions 'No special instructions were received'