5-Fluoro-1-(prop-2-en-1-yl)-2,3-dihydro-1<i>H</i>-indole-2,3-dione
Qachchachi, Fatim-Zahrae; Mague, Joel T.; Kandri Rodi, Youssef; Haoudi, Amal; Ouzidan, Younes; Essassi, El Mokhtar; IUCrData 2 (2017) x170028–; doi:10.1107/S2414314617000281

data_1545044
_publ_section_title
;
 5-Fluoro-1-(prop-2-en-1-yl)-2,3-dihydro-1<i>H</i>-indole-2,3-dione
;
_journal_coeditor_code           VM4020
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x170028
_journal_paper_doi               10.1107/S2414314617000281
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C11 H8 F N O2'
_chemical_formula_moiety         'C11 H8 F N O2'
_chemical_formula_sum            'C11 H8 F N O2'
_chemical_formula_weight         205.18
_chemical_name_systematic
;
5-Fluoro-1-(prop-2-en-1-yl)-2,3-dihydro-1<i>H</i>-indole-2,3-dione
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.531(3)
_cell_length_b                   4.2752(4)
_cell_length_c                   14.1080(13)
_cell_measurement_reflns_used    9630
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.4850
_cell_measurement_theta_min      3.4320
_cell_volume                     1901.8(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13399
_diffrn_reflns_theta_full        72.600
_diffrn_reflns_theta_max         72.632
_diffrn_reflns_theta_min         2.803
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.061
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.316
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.5(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3201
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0726
_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^)+(0.1367P)^2^+0.1560P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.1888
_reflns_number_gt                2813
_reflns_number_total             3201
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm4020sup1.cif
_cod_data_source_block           I
_cod_database_code               1545044
_cod_database_fobs_code          1545044
_shelx_estimated_absorpt_t_min   0.782
_shelx_estimated_absorpt_t_max   0.944
_shelx_hkl_checksum              53485
_shelx_res_checksum              37377