1-(3-Hydroxypropyl)-3-phenylquinoxalin-2(1<i>H</i>)-one
Abad, Nadeem; Ramli, Youssef; Lahmidi, Sanae; El Hafi, Mohamed; Essassi, El Mokhtar; Mague, Joel T.; IUCrData 3 (2018) x181633–; doi:10.1107/S2414314618016334

data_1550311
_publ_section_title
;
 1-(3-Hydroxypropyl)-3-phenylquinoxalin-2(1<i>H</i>)-one
;
_journal_coeditor_code           LH4040
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x181633
_journal_paper_doi               10.1107/S2414314618016334
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C17 H16 N2 O2'
_chemical_formula_moiety         'C17 H16 N2 O2'
_chemical_formula_sum            'C17 H16 N2 O2'
_chemical_formula_weight         280.32
_chemical_name_systematic
;
1-(3-Hydroxypropyl)-3-phenylquinoxalin-2(1<i>H</i>)-one
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 94.880(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1914(14)
_cell_length_b                   9.5151(16)
_cell_length_c                   17.781(3)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.5330
_cell_measurement_theta_min      2.2991
_cell_volume                     1380.9(4)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018/1</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26403
_diffrn_reflns_theta_full        29.000
_diffrn_reflns_theta_max         29.651
_diffrn_reflns_theta_min         2.299
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.299
_exptl_crystal_size_min          0.235
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0966P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                3134
_reflns_number_total             3863
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh4040sup1.cif
_cod_data_source_block           I
_cod_database_code               1550311
_cod_database_fobs_code          1550311
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.979
_shelx_hkl_checksum              2547
_shelx_res_checksum              98521