Crystal structure, Hirshfeld analysis and molecular docking with the vascular endothelial growth factor receptor-2 of (3<i>Z</i>)-5-fluoro-3-(hydroxyimino)indolin-2-one
Martins, Bianca Barreto; Bresolin, Leandro; de Farias, Renan Lira; de Oliveira, Adriano Bof; Gervini, Vanessa Carratu; Acta Crystallographica Section E 73 (2017) 987–992; doi:10.1107/S2056989017008301

data_2242188
_publ_section_title
;
 Crystal structure, Hirshfeld analysis and molecular docking with the
 vascular endothelial growth factor receptor-2 of
 (3<i>Z</i>)-5-fluoro-3-(hydroxyimino)indolin-2-one
;
_journal_coeditor_code           RZ5215
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              987
_journal_page_last               992
_journal_paper_doi               10.1107/S2056989017008301
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C8 H5 F N2 O2'
_chemical_formula_moiety         'C8 H5 F N2 O2'
_chemical_formula_sum            'C8 H5 F N2 O2'
_chemical_formula_weight         180.14
_chemical_name_common            5-Fluoroisatin-3-oxime
_chemical_name_systematic
;
(3<i>Z</i>)-5-Fluoro-3-(hydroxyimino)indolin-2-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 94.736(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3036(10)
_cell_length_b                   7.2045(10)
_cell_length_c                   14.009(2)
_cell_measurement_reflns_used    3387
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.80
_cell_volume                     734.62(18)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006), <i>GOLD</i> (Chen <i>et al.</i>,
2015),
<i>MOPAC</i> (Stewart, 2016), <i>CRYSTAL EXPLORER</i> (Wolff, <i>et
al.</i>,
2012)
;
_computing_publication_material
;
<i>publCIF</i> (Westrip, 2010), <i>enCIFer</i> (Allen <i>et al.</i>,
2004)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b), <i>WinGX</i> (Farrugia,
2012)
;
_computing_structure_solution
;
<i>SHELXT2014/4</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8386
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.053
_diffrn_reflns_theta_min         2.798
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       plate
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0428P)^2^+0.3741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                1687
_reflns_number_total             2142
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5215sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        734.61(18)
_cod_database_code               2242188
_cod_database_fobs_code          2242188
_shelx_estimated_absorpt_t_min   0.955
_shelx_estimated_absorpt_t_max   0.992
_shelx_hkl_checksum              33922
_shelx_res_checksum              52939