Crystal structure of 3-tert-butyl-7-azadioxindole, C11H14N2O2
El-Hiti, Gamal A.; Smith, Keith; Hegazy, Amany S.; Masmali, Ali M.; Kariuki, Benson M.; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 1069–1070; doi:10.1515/ncrs-2016-0054

data_8107100
_publ_section_title
;
 Crystal structure of 3-tert-butyl-7-azadioxindole, C11H14N2O2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1069
_journal_page_last               1070
_journal_paper_doi               10.1515/ncrs-2016-0054
_journal_volume                  231
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C11 H14 N2 O2'
_chemical_formula_sum            'C11 H14 N2 O2'
_chemical_formula_weight         206.24
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.3227(3)
_cell_length_b                   10.9955(4)
_cell_length_c                   26.3709(9)
_cell_measurement_reflns_used    1965
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.3930
_cell_measurement_theta_min      4.3310
_cell_volume                     2123.30(14)
_computing_cell_refinement       'CrysAlis PRO [5]'
_computing_data_collection       'CrysAlis PRO [5]'
_computing_data_reduction        'CrysAlis PRO [5]'
_computing_molecular_graphics    'ORTEP-3 for Windows [6]'
_computing_publication_material  'WinGX [6] and CHEMDRAW Ultra [7]'
_computing_structure_refinement  'SHELXL-2013 [4]'
_computing_structure_solution    'SHELXS2013 [4]'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5568
_diffrn_reflns_point_group_measured_fraction_full 0.863
_diffrn_reflns_point_group_measured_fraction_max 0.823
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.713
_diffrn_reflns_theta_min         3.352
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.049
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 Flack x determined using 935 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.33(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0452
_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
'w=1/[\s^2^(Fo^2^)+(0.0381P)^2^+0.0074P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0907
_reflns_Friedel_coverage         0.470
_reflns_Friedel_fraction_full    0.678
_reflns_Friedel_fraction_max     0.621
_reflns_number_gt                3130
_reflns_number_total             3536
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2016-0054_suppl.cif
_cod_data_source_block           ks1505
_cod_database_code               8107100
_shelx_estimated_absorpt_t_min   0.890
_shelx_estimated_absorpt_t_max   0.965
_shelxl_version_number           2013-4
_shelx_res_checksum              15521
_shelx_hkl_checksum              21794