<i>N</i>-(4-Ethyl-7-fluoro-3-oxo-3,4-dihydro-2<i>H</i>-benzo[<i>b</i>][1,4]oxazin-6-yl)-4-(methylsulfonyl)-2-nitrobenzamide acetonitrile solvate
Huai-Lin Pang; Hai Yang; Du-Lin Yin; Chun-Hui Mao; Acta Crystallographica Section E 62 (2006) o5165–o5166; doi:10.1107/S160053680604284X

data_2211212
_publ_section_title
;<i>N</i>-(4-Ethyl-7-fluoro-3-oxo-3,4-dihydro-2<i>H</i>-benzo[<i>b</i>][1,4]oxazin-6-yl)-4-(methylsulfonyl)-2-nitrobenzamide
 acetonitrile solvate
;
_journal_coeditor_code           SJ2145
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5165
_journal_page_last               o5166
_journal_paper_doi               10.1107/S160053680604284X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C18 H16 F N3 O7 S, C2 H3 N'
_chemical_formula_moiety         'C18 H16 F N3 O7 S, C2 H3 N'
_chemical_formula_sum            'C20 H19 F N4 O7 S'
_chemical_formula_weight         478.45
_chemical_name_systematic
;
N-(4-Ethyl-7-fluoro-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)-
4-(methylsulfonyl)-2-nitrobenzamide acetonitrile solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                92.371(14)
_cell_angle_beta                 97.075(8)
_cell_angle_gamma                91.242(12)
_cell_formula_units_Z            2
_cell_length_a                   9.069(4)
_cell_length_b                   9.722(5)
_cell_length_c                   11.943(6)
_cell_measurement_reflns_used    3216
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.7
_cell_volume                     1043.7(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13269
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  0.9871
_exptl_absorpt_correction_T_min  0.9786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.372
_refine_ls_extinction_coef       0.029(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0575P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                3376
_reflns_number_total             4954
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2145.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P  -1'
_cod_database_code               2211212
_cod_database_fobs_code          2211212