Unlocking flavin photoacid catalysis through electrophotochemistry.
Gary, Samuel; Woolley, Jack; Goia, Sofia; Bloom, Steven; Chemical science 15 (2024) 11444–11454; doi:10.1039/d4sc03054k

data_1571935
_publ_section_title
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 Unlocking flavin photoacid catalysis through electrophotochemistry.
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_journal_issue                   29
_journal_name_full               'Chemical science'
_journal_page_first              11444
_journal_page_last               11454
_journal_paper_doi               10.1039/d4sc03054k
_journal_volume                  15
_journal_year                    2024
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C18 H29 N O2'
_chemical_formula_sum            'C18 H29 N O2'
_chemical_formula_weight         291.436
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_Int_Tables_number      19
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-03-02
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
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_audit_update_record
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2023-04-12 deposited with the CCDC.	2024-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1686(3)
_cell_length_b                   10.0266(4)
_cell_length_c                   22.7100(9)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.965
_cell_measurement_theta_min      4.822
_cell_volume                     1632.32(11)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.9457
_diffrn_measured_fraction_theta_max 0.9457
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1260
_diffrn_reflns_av_unetI/netI     0.1105
_diffrn_reflns_Laue_measured_fraction_full 0.9457
_diffrn_reflns_Laue_measured_fraction_max 0.9457
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17662
_diffrn_reflns_point_group_measured_fraction_full 0.9452
_diffrn_reflns_point_group_measured_fraction_max 0.9452
_diffrn_reflns_theta_full        61.1577
_diffrn_reflns_theta_max         61.16
_diffrn_reflns_theta_min         4.82
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_correction_T_min  0.6494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1025 before and 0.0487 after correction.
The Ratio of minimum to maximum transmission is 0.8610.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_F_000             641.931
_refine_diff_density_max         0.3445
_refine_diff_density_min         -0.3893
_refine_diff_density_rms         0.0944
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.11(11)
_refine_ls_d_res_high            0.8801
_refine_ls_d_res_low             9.1724
_refine_ls_goodness_of_fit_ref   1.0650
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    42
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0650
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          -0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+0.4618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0780
_reflns_Friedel_coverage         0.944
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              25
_reflns_limit_l_min              -25
_reflns_number_gt                2113
_reflns_number_total             2363
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4sc03054k2.cif
_cod_data_source_block           cu_Sclareolide_Cu_0m_a
_cod_depositor_comments          'Adding full bibliography for 1571935.cif.'
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               1571935
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C11(H11a,H11b), C12(H12a,H12b), C13(H13a,H13b), C14(H14a,
 H14b), C17(H17a,H17b)
2.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C15(H15a,H15b,H15c),
 C16(H16a,H16b,H16c)
;
_olex2_submission_special_instructions 'No special instructions were received'