1-(Prop-2-ynyl)indoline-2,3-dione
Qachchachi, Fatima-Zahrae; Ouazzani Chahdi, Fouad; Misbahi, Houria; Bodensteiner, Michael; El Ammari, Lahcen; Acta Crystallographica Section E 70 (2014) o360–; doi:10.1107/S1600536814003973

data_2239390
_publ_contact_author
;
Fatima-Zahrae Qachchachi
Laboratoire de Chimie Organique Appliqu\'ee, Universit\'e Sidi Mohamed
Ben Abdallah, Facult\'e des Sciences et Techniques, Route d'Immouzzer,
BP 2202 F\`es, Morocco
;
_publ_section_title
;
 1-(Prop-2-ynyl)indoline-2,3-dione
;
_journal_coeditor_code           TK5296
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o360
_journal_paper_doi               10.1107/S1600536814003973
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C11 H7 N O2'
_chemical_formula_moiety         'C11 H7 N O2'
_chemical_formula_sum            'C11 H7 N O2'
_chemical_formula_weight         185.18
_chemical_melting_point          423
_chemical_name_systematic
;
1-(Prop-2-ynyl)indoline-2,3-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.464(7)
_cell_angle_beta                 85.760(7)
_cell_angle_gamma                63.881(9)
_cell_formula_units_Z            2
_cell_length_a                   7.0939(7)
_cell_length_b                   7.9452(7)
_cell_length_c                   8.5658(6)
_cell_measurement_reflns_used    1851
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      73.3063
_cell_measurement_theta_min      5.2318
_cell_volume                     427.50(7)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2013)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2013)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2013)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type
'Agilent SuperNova (Single source at offset, Atlas)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3081
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         73.47
_diffrn_reflns_theta_min         5.24
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(Clark & Reid, 1995)
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.1490
_exptl_crystal_size_mid          0.1304
_exptl_crystal_size_min          0.0220
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0429P)^2^+0.0993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                1438
_reflns_number_total             1627
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5296sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        427.50(6)
_cod_database_code               2239390
_cod_database_fobs_code          2239390