Crystal structure of methyl (<i>Z</i>)-2-[(<i>Z</i>)-3-methyl-2-({(<i>E</i>)-1-[(<i>R</i>*)-4-methyl-cyclo-hex-3-en-1-yl]ethyl-idene}hydrazinyl-idene)-4-oxo-thia-zolidin-5-yl-idene]acetate.
Fawzi, Mourad; Auhmani, Aziz; Ait Itto, Moulay Youssef; Riahi, Abdelkhalek; Chevreux, Sylviane; Ketatni, El Mostafa; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1626–1629; doi:10.1107/S2056989017014311

data_2311460
_publ_section_title
;
 Crystal structure of methyl
 (<i>Z</i>)-2-[(<i>Z</i>)-3-methyl-2-({(<i>E</i>)-1-[(<i>R</i>*)-4-methyl-cyclo-hex-3-en-1-yl]ethyl-idene}hydrazinyl-idene)-4-oxo-thia-zolidin-5-yl-idene]acetate.
;
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1626
_journal_page_last               1629
_journal_paper_doi               10.1107/S2056989017014311
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C16 H21 N3 O3 S'
_chemical_formula_moiety         'C16 H21 N3 O3 S'
_chemical_formula_sum            'C16 H21 N3 O3 S'
_chemical_formula_weight         335.42
_chemical_name_systematic
(<i>Z</i>)-2-[(<i>Z</i>)-3-Methyl-2-({(<i>E</i>)-1-[(<i>R</i>*)-4-methylcyclohex-3-en-1-yl]ethylidene}hydrazinylidene)-4-oxothiazolidin-5-ylidene]acetate
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                66.7720(10)
_cell_angle_beta                 74.5720(10)
_cell_angle_gamma                77.7060(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0982(2)
_cell_length_b                   9.9556(3)
_cell_length_c                   10.5071(3)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.51
_cell_measurement_theta_min      4.87
_cell_volume                     836.76(4)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and
DIAMOND (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'D8 Venture CMOS area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            30681
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.542
_diffrn_reflns_theta_min         4.677
_exptl_absorpt_coefficient_mu    1.877
_exptl_absorpt_correction_T_max  0.9193
_exptl_absorpt_correction_T_min  0.7330
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.463
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+0.6482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                3195
_reflns_number_total             3405
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5396sup1.cif
_cod_data_source_block           I
_cod_database_code               2311460
_shelx_hkl_checksum              56159
_shelx_res_checksum              37862