4-(2-Nitrobenzyl)-3-phenyl-3,4-dihydro-2<i>H</i>-1,4-benzoxazin-2-ol
Chouguiat, Louisa; Boulcina, Raouf; Bouacida, Sofiane; Merazig, Hocine; Debache, Abdelmadjid; Acta Crystallographica Section E 70 (2014) o863–o864; doi:10.1107/S1600536814015645

data_2239760
_publ_section_title
;
 4-(2-Nitrobenzyl)-3-phenyl-3,4-dihydro-2<i>H</i>-1,4-benzoxazin-2-ol
;
_journal_coeditor_code           BQ2396
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o863
_journal_page_last               o864
_journal_paper_doi               10.1107/S1600536814015645
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C21 H18 N2 O4'
_chemical_formula_moiety         'C21 H18 N2 O4'
_chemical_formula_sum            'C21 H18 N2 O4'
_chemical_formula_weight         362.37
_chemical_name_systematic
;
4-(2-Nitrobenzyl)-3-phenyl-3,4-dihydro-2<i>H</i>-1,4-benzoxazin-2-ol
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.7332(14)
_cell_length_b                   14.2777(14)
_cell_length_c                   19.003(2)
_cell_measurement_reflns_used    4509
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.44
_cell_measurement_theta_min      2.4
_cell_volume                     3454.8(6)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2011)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2011)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2011)'
_computing_molecular_graphics
;
<i>Ortep-3 for Windows</i> (Farrugia, 2012)
and <i>DIAMOND</i> (Brandenburg & Berndt, 2001)
;
_computing_publication_material
'<i>WinGX</i> publication routines (Farrugia, 2012)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SIR2002</i> (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0524
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19156
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Stick
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         3161
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0733P)^2^+1.1329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                4907
_reflns_number_total             3161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bq2396sup1.cif
_cod_data_source_block           I
_cod_database_code               2239760
_cod_database_fobs_code          2239760