5-Fluoro-3-hydroxy-3-(nitromethyl)-1<i>H</i>-indol-2(3<i>H</i>)-one
Mohamed, Sharmarke; Barnett, Sarah A.; Tocher, Derek A.; Acta Crystallographica Section E 63 (2007) o3577–o3577; doi:10.1107/S1600536807035283

data_2214881
_publ_section_title
;
 5-Fluoro-3-hydroxy-3-(nitromethyl)-1<i>H</i>-indol-2(3<i>H</i>)-one
;
_journal_coeditor_code           TK2184
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3577
_journal_page_last               o3577
_journal_paper_doi               10.1107/S1600536807035283
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C9 H7 F N2 O4'
_chemical_formula_moiety         'C9 H7 F N2 O4'
_chemical_formula_sum            'C9 H7 F N2 O4'
_chemical_formula_weight         226.17
_chemical_name_systematic
;
5-Fluoro-3-hydroxy-3-(nitromethyl)-1H-indol-2(3H)-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 105.536(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9400(8)
_cell_length_b                   15.7867(16)
_cell_length_c                   7.2980(8)
_cell_measurement_reflns_used    5148
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.6
_cell_volume                     881.35(16)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
SHELXTL (Bruker, 2000) and Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material  'SHELXL97 and PLATON (Spek 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_sigmaI/netI    0.016
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7682
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         2.7
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_gt           0.038
_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^)+(0.056P)^2^+0.3897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.099
_refine_ls_wR_factor_ref         0.101
_reflns_number_gt                1966
_reflns_number_total             2170
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2184.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214881
_cod_database_fobs_code          2214881