5-Chloro-1-(prop-2-ynyl)indoline-2,3-dione
Bargavi, Srinivasan; Kandhasamy, Subramani; Perumal, Paramasivam T.; Lakshmi, Srinivasakannan; IUCrData 1 (2016) x160397–; doi:10.1107/S2414314616003977

data_1542876
_publ_section_title
;
 5-Chloro-1-(prop-2-ynyl)indoline-2,3-dione
;
_journal_coeditor_code           SU4018
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x160397
_journal_paper_doi               10.1107/S2414314616003977
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C11 H6 Cl N O2'
_chemical_formula_moiety         'C11 H6 Cl N O2'
_chemical_formula_sum            'C11 H6 Cl N O2'
_chemical_formula_weight         219.62
_chemical_name_systematic
;
5-Chloro-1-(prop-2-ynyl)indoline-2,3-dione
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.0570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.0004(4)
_cell_length_b                   7.9035(3)
_cell_length_c                   16.8880(6)
_cell_measurement_reflns_used    1429
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      2.458
_cell_volume                     1965.00(12)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2008)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2008)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2008)
;
_computing_molecular_graphics
;
<i>ORTEP-3</i> for Windows (Farrugia, 2012) and Mercury (Macrae <i>et
al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5667
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.458
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0391P)^2^+1.5210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                1429
_reflns_number_total             1723
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4018sup1.cif
_cod_data_source_block           I
_cod_database_code               1542876
_cod_database_fobs_code          1542876
_shelx_hkl_checksum              40819
_shelx_res_checksum              88769