New insights in the discovery of novel <i>h</i>-MAO-B inhibitors: structural characterization of a series of <i>N</i>-phenyl-4-oxo-4<i>H</i>-chromene-3-carboxamide derivatives
Gomes, Ligia R.; Low, John Nicolson; Cagide, Fernando; Chavarria, Daniel; Borges, Fernanda; Acta Crystallographica Section E 71 (2015) 547–554; doi:10.1107/S2056989015007859

data_2240663
_publ_section_title
;
 New insights in the discovery of novel <i>h</i>-MAO-B inhibitors:
 structural characterization of a series of
 <i>N</i>-phenyl-4-oxo-4<i>H</i>-chromene-3-carboxamide derivatives
;
_journal_coeditor_code           LH5762
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              547
_journal_page_last               554
_journal_paper_doi               10.1107/S2056989015007859
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C17 H13 N O4'
_chemical_formula_moiety         'C17 H13 N O4'
_chemical_formula_sum            'C17 H13 N O4'
_chemical_formula_weight         295.28
_chemical_name_systematic
;
<i>N</i>-(4-Methoxyphenyl)-4-oxo-4<i>H</i>-chromene-3-carboxamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1629(10)
_cell_length_b                   6.772(5)
_cell_length_c                   15.1898(11)
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_cell_measurement_temperature    100
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_computing_cell_refinement
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2012)
;
_computing_data_collection
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2012)
;
_computing_data_reduction
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2012)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
;
OSCAIL (McArdle <i>et al.</i>,  2004),
SHELXL2014 (Sheldrick, 2015) and
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
OSCAIL (McArdle <i>et al.</i>,  2004),
<i>ShelXle</i> (H\"ubschle <i>et al.</i>,  2011) and
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008),
PLATON (Spek, 2009) and
<i>Flipper 25</i> (Oszl\'anyi & S\"ut\>o, 2004)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
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_diffrn_measured_fraction_theta_max 0.997
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;
AFC12 (Right): Kappa 3 circle
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_diffrn_measurement_device_type
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Rigaku Saturn724+ (2x2 bin mode)
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_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  'Graphite Monochromator'
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_diffrn_reflns_limit_k_max       8
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_diffrn_reflns_theta_min         2.645
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_exptl_absorpt_correction_T_min  0.9839
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_exptl_absorpt_process_details
;
(<i>CrystalClear-SM Expert</i>; Rigaku, 2012)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       Plate
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.178
_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0425
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+0.6640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                2617
_reflns_number_total             2987
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5762sup1.cif
_cod_data_source_block           4a
_cod_database_code               2240663
_cod_database_fobs_code          2240663
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.999
_shelx_hkl_checksum              70394
_shelx_res_checksum              51991
_shelxl_version_number           2014/6