3-(Dimethylhydrazino)-2-(methylsulfonyl)propenenitrile
Gróf Martin; Kožíšek Jozef; Milata Viktor; Gatial Anton; Acta Crystallographica Section E 63 (2007) o2820–o2820; doi:10.1107/S1600536807021381

data_2213786
_publ_section_title
;
 3-(Dimethylhydrazino)-2-(methylsulfonyl)propenenitrile
;
_journal_coeditor_code           HB2380
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2820
_journal_page_last               o2820
_journal_paper_doi               10.1107/S1600536807021381
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C6 H11 N3 O2 S'
_chemical_formula_moiety         'C6 H11 N3 O2 S'
_chemical_formula_sum            'C6 H11 N3 O2 S'
_chemical_formula_weight         189.24
_chemical_melting_point          421
_chemical_name_systematic
;
3-N,N-dimethylhydrazino-2-methylsulfonyl propenenitrile
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.06(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.526(2)
_cell_length_b                   6.8810(10)
_cell_length_c                   11.577(2)
_cell_measurement_reflns_used    5328
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      3.48
_cell_volume                     882.3(3)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction GEMINI R'
_diffrn_measurement_method
;
Rotation method data acquisition using omega and phi 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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14473
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         4.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Clark & Reid, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.428
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0820P)^2^+1.0681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1519
_reflns_number_gt                1310
_reflns_number_total             1606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hb2380.cif
_cod_data_source_block           I
_cod_original_cell_volume        882.4(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213786
_cod_database_fobs_code          2213786