5-Chloro-1-methylindoline-2,3-dione
Tribak, Zineb; Kandri Rodi, Youssef; Haoudi, Amal; Essassi, El Mokhtar; Capet, Frédéric; Zouihri, Hafid; IUCrData 1 (2016) x160913–; doi:10.1107/S2414314616009135

data_1543423
_publ_section_title
;
 5-Chloro-1-methylindoline-2,3-dione
;
_journal_coeditor_code           TK4016
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x160913
_journal_paper_doi               10.1107/S2414314616009135
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C9 H6 Cl N O2'
_chemical_formula_moiety         'C9 H6 Cl N O2'
_chemical_formula_sum            'C9 H6 Cl N O2'
_chemical_formula_weight         195.60
_chemical_name_systematic
;
5-Chloro-1-methylindoline-2,3-dione
;
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.163(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.9766(4)
_cell_length_b                   11.9503(13)
_cell_length_c                   17.947(2)
_cell_measurement_reflns_used    4975
_cell_measurement_temperature    299.69
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      2.85
_cell_volume                     847.94(16)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2015 (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>XT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      299.69
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12975
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.284
_diffrn_reflns_theta_min         1.704
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       prism
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0449P)^2^+0.2640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                1705
_reflns_number_total             2080
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4016sup1.cif
_cod_data_source_block           I
_cod_database_code               1543423
_cod_database_fobs_code          1543423
_shelx_hkl_checksum              88356
_shelx_res_checksum              51313