Crystal structure of 1-ethyl-5-iodoindolin-2-one
Zhang, Man; Shen, Yu-Xiang; Fang, Qi; Wang, Lei; Li, Da-Zhi; Acta Crystallographica Section E 71 (2015) 712–715; doi:10.1107/S2056989015009937

data_2240784
_publ_section_title
;
 Crystal structure of 1-ethyl-5-iodoindolin-2-one
;
_journal_coeditor_code           GK2630
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              712
_journal_page_last               715
_journal_paper_doi               10.1107/S2056989015009937
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C10 H10 I N O'
_chemical_formula_moiety         'C10 H10 I N O'
_chemical_formula_sum            'C10 H10 I N O'
_chemical_formula_weight         287.09
_chemical_melting_point_gt       403
_chemical_melting_point_lt       404
_chemical_name_systematic
;
1-Ethyl-5-iodoindolin-2-one
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.46220(10)
_cell_length_b                   8.2664(2)
_cell_length_c                   27.4400(5)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      2.46
_cell_volume                     1012.16(4)
_computing_cell_refinement
;
SAINT (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0154
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            12175
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    3.123
_exptl_absorpt_correction_T_max  0.6349
_exptl_absorpt_correction_T_min  0.3537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2005)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.692
_refine_ls_abs_structure_details
;
Flack (1983), 1183 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       0.0014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0144P)^2^+0.4592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0499
_reflns_number_gt                2878
_reflns_number_total             2938
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2630sup1.cif
_cod_data_source_block           I
_cod_database_code               2240784
_cod_database_fobs_code          2240784