Modelling flavoenzymatic charge transfer events: development of catalytic indole deuteration strategies.
Murray, Alexander T.; Challinor, Jonathan D.; Gulácsy, Christina E; Lujan, Cristina; Hatcher, Lauren E.; Pudney, Christopher R.; Raithby, Paul R.; John, Matthew P.; Carbery, David R.; Organic & biomolecular chemistry 14 (2016) 3787–3792; doi:10.1039/c6ob00361c

data_7155025
_publ_section_title
;
 Modelling flavoenzymatic charge transfer events: development of catalytic
 indole deuteration strategies.
;
_journal_issue                   15
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3787
_journal_page_last               3792
_journal_paper_doi               10.1039/c6ob00361c
_journal_volume                  14
_journal_year                    2016
_chemical_formula_moiety         'C13 H8 F3 N4 O2, C14 H11 N1, C1 H4 O, Cl'
_chemical_formula_sum            'C28 H23 Cl F3 N5 O3'
_chemical_formula_weight         569.96
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2015-12-16 deposited with the CCDC.
2016-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.810(12)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics
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ORTEP-3 (Farrugia, 2012)
MERCURY (MCarae 2008)
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_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type
;
SuperNova, Dual, Cu at zero, EosS2
;
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_av_R_equivalents  0.1227
_diffrn_reflns_av_unetI/netI     0.1728
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_k_min       -30
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_full        25.000
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_diffrn_reflns_theta_min         3.259
_diffrn_source
;
SuperNova (Mo) X-ray Source
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_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       needle
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.347
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_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.839
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5373
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.839
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0558
_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^)+(0.0279P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2895
_reflns_number_total             4509
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ob00361c3.cif
_cod_data_source_block           CTcomplex
_cod_depositor_comments
'Adding full bibliography for 7155024--7155025.cif.'
_cod_original_cell_volume        2468.6(5)
_cod_database_code               7155025
_shelx_estimated_absorpt_t_min   0.937
_shelx_estimated_absorpt_t_max   0.996
_shelxl_version_number           2014-1
_shelx_res_checksum              3087