1-[(Oxiran-2-yl)methyl]-3-phenyl-1,2-dihydroquinoxalin-2-one
Abad, Nadeem; El Bakri, Youness; Sebhaoui, Jihad; Ramli, Youssef; Essassi, El Mokhtar; Mague, Joel T.; IUCrData 3 (2018) x180610–; doi:10.1107/S2414314618006107

data_1549354
_publ_section_title
;
 1-[(Oxiran-2-yl)methyl]-3-phenyl-1,2-dihydroquinoxalin-2-one
;
_journal_coeditor_code           HB4230
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x180610
_journal_paper_doi               10.1107/S2414314618006107
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C17 H14 N2 O2'
_chemical_formula_moiety         'C17 H14 N2 O2'
_chemical_formula_sum            'C17 H14 N2 O2'
_chemical_formula_weight         278.30
_chemical_name_common
;
1-[(Oxiran-2-yl)methyl]-3-phenylquinoxalin-2(1<i>H</i>)-one
;
_chemical_name_systematic
;
1-[(Oxiran-2-yl)methyl]-3-phenyl-1,2-dihydroquinoxalin-2-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 95.7180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7853(3)
_cell_length_b                   7.0167(2)
_cell_length_c                   15.4215(4)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      72.5354
_cell_measurement_theta_min      3.4742
_cell_volume                     1376.59(6)
_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</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17578
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         72.529
_diffrn_reflns_theta_min         2.880
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Sheldrick, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.017
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.186
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1479 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.32(17)
_refine_ls_extinction_coef       0.0029(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2018</i> (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         17578
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0623
_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^)+(0.0548P)^2^+0.1212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1470
_reflns_number_gt                13057
_reflns_number_total             17578
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4230sup1.cif
_cod_data_source_block           I
_cod_database_code               1549354
_cod_database_fobs_code          1549354
_shelx_estimated_absorpt_t_min   0.800
_shelx_estimated_absorpt_t_max   0.988
_shelx_hkl_checksum              35149
_shelx_res_checksum              13039