1,1,3,3-Tetraethyl-5-nitroisoindoline
Tapmeyer, Lukas; Beske, Maurice; Plackmeyer, Jörn; IUCrData 4 (2019) x191629–; doi:10.1107/S2414314619016298

data_1556637
_publ_section_title
;
 1,1,3,3-Tetraethyl-5-nitroisoindoline
;
_journal_coeditor_code           RZ4034
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x191629
_journal_paper_doi               10.1107/S2414314619016298
_journal_volume                  4
_journal_year                    2019
_chemical_compound_source        synthesis
_chemical_formula_iupac          'C16 H24 N2 O2'
_chemical_formula_moiety         'C16 H24 N2 O2'
_chemical_formula_sum            'C16 H24 N2 O2'
_chemical_formula_weight         276.37
_chemical_melting_point          297
_chemical_name_systematic
;
1,1,3,3-Tetraethyl-5-nitroisoindoline
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 116.169(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0277(6)
_cell_length_b                   19.9356(13)
_cell_length_c                   9.4811(7)
_cell_measurement_reflns_used    130
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      67.681
_cell_measurement_theta_min      2.426
_cell_volume                     1531.43(18)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2006)
and ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Siemens Bruker three circle '
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            32894
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.742
_diffrn_reflns_theta_min         4.436
_diffrn_source                   'Incoatec microfocus tube'
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_description       'elongated block'
_exptl_crystal_F_000             600
_exptl_crystal_size_max          1.200
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.600
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.246
_refine_ls_extinction_coef       0.034(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/3 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0661P)^2^+0.6801P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1344
_reflns_number_gt                2699
_reflns_number_total             2769
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz4034sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1556637
_cod_database_fobs_code          1556637
_shelx_estimated_absorpt_t_min   0.519
_shelx_estimated_absorpt_t_max   0.704
_shelx_hkl_checksum              1383
_shelx_res_checksum              67131