(3Z)-5-Chloro-3-(hydroxyimino)indolin-2-one
Martins, Bianca Barreto; Gervini, Vanessa Carratu; Pires, Fabricio Carvalho; Bortoluzzi, Adailton João; de Oliveira, Adriano Bof; IUCrData 1 (2016) x161506–; doi:10.1107/s2414314616015066

data_1567246
_publ_section_title
;
 (3Z)-5-Chloro-3-(hydroxyimino)indolin-2-one
;
_journal_coeditor_code           BX4003
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x161506
_journal_paper_doi               10.1107/s2414314616015066
_journal_volume                  1
_journal_year                    2016
_chemical_absolute_configuration .
_chemical_formula_iupac          'C8 H5 Cl N2 O2'
_chemical_formula_moiety         'C8 H5 Cl N2 O2'
_chemical_formula_sum            'C8 H5 Cl N2 O2'
_chemical_formula_weight         196.59
_chemical_name_common            5-Chloroisatin-3-oxime
_chemical_name_systematic
;
(3<i>Z</i>)-5-Chloro-3-(hydroxyimino)indolin-2-one
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.1840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4296(3)
_cell_length_b                   7.5187(3)
_cell_length_c                   14.3206(7)
_cell_measurement_reflns_used    5902
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      2.75
_cell_volume                     797.83(6)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
<i>publCIF</i> (Westrip, 2010) and <i>enCIFer</i> (Allen <i>et al.</i>,
2004)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_av_sigmaI/netI    0.0119
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10472
_diffrn_reflns_theta_full        30.58
_diffrn_reflns_theta_max         30.58
_diffrn_reflns_theta_min         2.75
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker APEX2'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  0.9330
_exptl_absorpt_correction_T_min  0.9018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0537P)^2^+0.2884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                2182
_reflns_number_total             2451
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bx4003sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1567246
_publcif_datablock.id            {99878e5a-e48a-49e6-9ee6-980c0b7647be}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_cod_database_fobs_code 1567246