Crystal structure of 1-methyl-3-[((naphthalen-2-ylsulfonyl)oxy)imino]indolin-2-one, C19H14N2O4S
El-Faham, Ayman; Khattab, Sherine N.; Ghabbour, Hazem A.; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 55–57; doi:10.1515/ncrs-2016-0146

data_8106431
_publ_section_title
;
 Crystal structure of
 1-methyl-3-[((naphthalen-2-ylsulfonyl)oxy)imino]indolin-2-one,
 C19H14N2O4S
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              55
_journal_page_last               57
_journal_paper_doi               10.1515/ncrs-2016-0146
_journal_volume                  232
_journal_year                    2017
_chemical_formula_sum            'C19 H14 N2 O4 S'
_chemical_formula_weight         366.38
_chemical_name_systematic
;
1-methyl-3-[((naphthalen-2-ylsulfonyl)oxy)imino]indolin-
2-one
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                88.499(2)
_cell_angle_beta                 88.744(2)
_cell_angle_gamma                84.569(2)
_cell_formula_units_Z            2
_cell_length_a                   5.9059(2)
_cell_length_b                   10.1508(5)
_cell_length_c                   13.6286(6)
_cell_measurement_reflns_used    7159
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.49
_cell_measurement_theta_min      2.48
_cell_volume                     812.93(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX-II D8 venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13121
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.768
_diffrn_reflns_theta_min         2.481
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS_Bruker_2014
_exptl_crystal_colour            cololrless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.256
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         6243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0578
_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^)+(0.0567P)^2^+0.2138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1473
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4320
_reflns_number_total             6243
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2016-0146_suppl.cif
_cod_data_source_block           a_a
_cod_database_code               8106431
_shelx_estimated_absorpt_t_min   0.924
_shelx_estimated_absorpt_t_max   0.944
_shelx_res_checksum              25378
_shelx_hkl_checksum              87133