4-(3-Fluoro-4-nitrophenyl)morpholin-3-one
Huang, Chang-Jiang; Wu, Jiang; Cai, Zhi-Qiang; Yuan, Jing; Acta Crystallographica Section E 67 (2011) o1549–; doi:10.1107/S1600536811019738

data_2230403
_publ_section_title
;
 4-(3-Fluoro-4-nitrophenyl)morpholin-3-one
;
_journal_coeditor_code           KP2328
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1549
_journal_paper_doi               10.1107/S1600536811019738
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C10 H9 F N2 O4'
_chemical_formula_moiety         'C10 H9 F N2 O4'
_chemical_formula_sum            'C10 H9 F N2 O4'
_chemical_formula_weight         240.19
_chemical_name_systematic
;
4-(3-Fluoro-4-nitrophenyl)morpholin-3-one
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.30(3)
_cell_angle_beta                 75.39(3)
_cell_angle_gamma                74.30(3)
_cell_formula_units_Z            2
_cell_length_a                   6.6408(7)
_cell_length_b                   7.3788(10)
_cell_length_c                   10.8546(14)
_cell_measurement_reflns_used    1909
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      31.1
_cell_measurement_theta_min      2.0
_cell_volume                     481.59(14)
_computing_cell_refinement       '<i>RAPID-AUTO</i> (Rigaku, 1998)'
_computing_data_collection       '<i>RAPID-AUTO</i> (Rigaku, 1998)'
_computing_data_reduction        '<i>RAPID-AUTO</i> (Rigaku, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6470
_diffrn_reflns_theta_full        29.12
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.9860
_exptl_absorpt_correction_T_min  0.9695
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2009)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                1734
_reflns_number_total             2569
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2328.cif
_cod_data_source_block           I
_cod_original_cell_volume        481.60(14)
_cod_database_code               2230403
_cod_database_fobs_code          2230403