Crystal structure of (<i>E</i>)-<i>N</i>'-{[(1<i>R</i>,3<i>R</i>)-3-isopropyl-1-methyl-2-oxocyclopentyl]methylidene}-4-methylbenzenesulfonohydrazide
Tymann, David; Dragon, Dina Christina; Golz, Christopher; Preut, Hans; Strohmann, Carsten; Hiersemann, Martin; Acta Crystallographica Section E 71 (2015) o99–o100; doi:10.1107/S2056989014026747

data_2240368
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-<i>N</i>'-{[(1<i>R</i>,3<i>R</i>)-3-isopropyl-1-methyl-2-oxocyclopentyl]methylidene}-4-methylbenzenesulfonohydrazide
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o99
_journal_page_last               o100
_journal_paper_doi               10.1107/S2056989014026747
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C17 H24 N2 O3 S'
_chemical_formula_moiety         'C17 H24 N2 O3 S'
_chemical_formula_sum            'C17 H24 N2 O3 S'
_chemical_formula_weight         336.44
_chemical_name_systematic
(<i>E</i>)-<i>N</i>'-{[(1<i>R</i>,3<i>R</i>)-3-Isopropyl-1-methyl-2-oxocyclopentyl]methylidene}-4-methylbenzenesulfonohydrazide
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 97.141(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.6198(8)
_cell_length_b                   16.8318(18)
_cell_length_c                   7.9506(9)
_cell_measurement_temperature    173(2)
_cell_volume                     879.01(17)
_computing_cell_refinement
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_molecular_graphics
;
SHELXTL-Plus (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and Platon (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0560
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire3'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6620
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.982
_diffrn_reflns_theta_min         2.420
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis CCD; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.294
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1307 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons & Flack,2004)
;
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3684
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0406P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                3185
_reflns_number_total             3684
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk5349sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        879.00(17)
_cod_database_code               2240368
_cod_database_fobs_code          2240368
_shelx_estimated_absorpt_t_min   0.955
_shelx_estimated_absorpt_t_max   0.994
_shelx_hkl_checksum              61663
_shelx_res_checksum              66605
_shelxl_version_number           2.013