6-Methyl-2-oxo-<i>N</i>-(quinolin-6-yl)-2<i>H</i>-chromene-3-carboxamide: crystal structure and Hirshfeld surface analysis
Gomes, Lígia R.; Low, John Nicolson; Fonseca, André; Matos, Maria João; Borges, Fernanda; Acta Crystallographica Section E 72 (2016) 1121–1125; doi:10.1107/S2056989016011026

data_2241762
_publ_section_title
;
 6-Methyl-2-oxo-<i>N</i>-(quinolin-6-yl)-2<i>H</i>-chromene-3-carboxamide:
 crystal structure and Hirshfeld surface analysis
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1121
_journal_page_last               1125
_journal_paper_doi               10.1107/S2056989016011026
_journal_volume                  72
_journal_year                    2016
_chemical_formula_moiety         'C20 H14 N2 O3'
_chemical_formula_sum            'C20 H14 N2 O3'
_chemical_formula_weight         330.33
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.18(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.799(3)
_cell_length_b                   7.014(3)
_cell_length_c                   27.640(18)
_cell_measurement_reflns_used    3773
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.8621991892
_cell_measurement_theta_min      2.62438749567
_cell_volume                     1512.0(13)
_computing_cell_refinement       'XIA2 0.4.0.370-g47f3bc3, (Winter, 2010'
_computing_data_collection       'GDA http://www.opengda.org/OpenGDA.html'
_computing_data_reduction        'XIA2 0.4.0.370-g47f3bc3 (Winter, 2010'
_computing_molecular_graphics    ' Mercury (Macrae et al, 2006)'
_computing_publication_material
;
SHELXL-2014/17 (Sheldrick, 2015b)
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
ShelXle (H\"ubschle et al., 2011)
SHELXL-2014/7 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  'Si 111, double crystal monochromator'
_diffrn_radiation_type           synchrotron'
_diffrn_radiation_wavelength     0.68891
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            18408
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         29.477
_diffrn_reflns_theta_min         2.857
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
aimless ccp4 (Evans, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       needle
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.008
_exptl_crystal_size_min          0.004
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         4587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0954P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1561
_reflns_number_gt                3717
_reflns_number_total             4587
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7596sup1.cif
_cod_data_source_block           1
_cod_database_code               2241762
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   1.000
_shelx_hkl_checksum              70906
_shelx_res_checksum              28116