Discovery of two new classes of potent monoamine oxidase-B inhibitors by tricky chemistry.
Cagide, F.; Silva, T.; Reis, J.; Gaspar, A.; Borges, F.; Gomes, L. R.; Low, J. N.; Chemical communications (Cambridge, England) 51 (2015) 2832–; doi:10.1039/c4cc08798d

data_7116176
_publ_section_title
;
 Discovery of two new classes of potent monoamine oxidase-B inhibitors by
 tricky chemistry.
;
_journal_issue                   14
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2832
_journal_paper_doi               10.1039/c4cc08798d
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C16 H11 N O3'
_chemical_formula_sum            'C16 H11 N O3'
_chemical_formula_weight         265.26
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-16 deposited with the CCDC.
2014-12-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.306(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6795(2)
_cell_length_b                   7.3003(3)
_cell_length_c                   24.6020(17)
_cell_measurement_reflns_used    13855
_cell_measurement_temperature    100(2)
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_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_molecular_graphics    'PLATON (Spek,2009)'
_computing_publication_material
;
Oscail (McArdle et al., 2004),
SHELXS-97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
Oscail (McArdle et al., 2004),
SHELXS-97 (Sheldrick, 2008)
;
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
scan:
    Number of images: 212
               Slice: -32.0000 - 74.0000
         Image width: 0.5000
            Exp time: 2.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 72.0000
                 Phi: -150.0000
                 XTD: 44.9816
              2theta: -15.9849
scan:
    Number of images: 181
               Slice: -68.5000 - 22.0000
         Image width: 0.5000
            Exp time: 2.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -72.0000
                 Phi: 90.0000
                 XTD: 44.9816
              2theta: -15.9849
scan:
    Number of images: 184
               Slice: -69.0000 - 23.0000
         Image width: 0.5000
            Exp time: 2.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -72.0000
                 Phi: -90.0000
                 XTD: 44.9816
              2theta: -15.9849
scan:
    Number of images: 144
               Slice: -82.0000 - -10.0000
         Image width: 0.5000
            Exp time: 2.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 0.0000
                 Phi: -90.0000
                 XTD: 44.9816
              2theta: -15.9849
scan:
    Number of images: 30
               Slice: 3.0000 - 18.0000
         Image width: 0.5000
            Exp time: 2.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -72.0000
                 Phi: -60.0000
                 XTD: 44.9816
              2theta: -15.9849
scan:
    Number of images: 236
               Slice: -44.0000 - 74.0000
         Image width: 0.5000
            Exp time: 2.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 72.0000
                 Phi: 30.0000
                 XTD: 44.9816
              2theta: -15.9849
scan:
    Number of images: 137
               Slice: -97.0000 - -28.5000
         Image width: 0.5000
            Exp time: 2.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -36.0000
                 Phi: -90.0000
                 XTD: 44.9816
              2theta: -15.9849

;
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support MiTeGen
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.138828
_diffrn_orient_matrix_UB_12      -0.053577
_diffrn_orient_matrix_UB_13      0.017913
_diffrn_orient_matrix_UB_21      0.042864
_diffrn_orient_matrix_UB_22      -0.123928
_diffrn_orient_matrix_UB_23      -0.038465
_diffrn_orient_matrix_UB_31      0.005636
_diffrn_orient_matrix_UB_32      -0.010154
_diffrn_orient_matrix_UB_33      0.038994
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            15473
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_transf_matrix_11  -0.138828
_diffrn_reflns_transf_matrix_12  -0.053577
_diffrn_reflns_transf_matrix_13  0.017913
_diffrn_reflns_transf_matrix_21  0.042864
_diffrn_reflns_transf_matrix_22  -0.123928
_diffrn_reflns_transf_matrix_23  -0.038465
_diffrn_reflns_transf_matrix_31  0.005636
_diffrn_reflns_transf_matrix_32  -0.010154
_diffrn_reflns_transf_matrix_33  0.038994
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.5
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.9888
_exptl_absorpt_correction_T_min  0.9658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear-SM Expert 3.1 b18 (Rigaku, 20112)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.4205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                2464
_reflns_number_total             2728
_reflns_threshold_expression     >2sigma(I)
_publcif_datablock.id            {fffe6069-cc8d-46bd-bfd2-5e38eb240432}
_cod_data_source_file            c4cc08798d2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7116175--7116176.cif.'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7116176