Crystal structure of dimethyl 2-((2<i>Z</i>,5<i>Z</i>)-5-(2-methoxy-2-oxoethylidene)-2-{(<i>E</i>)-[2-methyl-5-(prop-1-en-2-yl)cyclohex-2-enylidene]hydrazinylidene}-4-oxothiazolidin-3-yl)fumarate
N'ait Ousidi, Abdellah; Ait Itto, My Youssef; Auhmani, Aziz; Riahi, Abdelkhalek; Auhmani, Abdelwahed; Daran, Jean-Claude; Acta Crystallographica Section E 73 (2017) 296–299; doi:10.1107/S2056989017001190

data_2242056
_publ_section_title
;
 Crystal structure of dimethyl
 2-((2<i>Z</i>,5<i>Z</i>)-5-(2-methoxy-2-oxoethylidene)-2-{(<i>E</i>)-[2-methyl-5-(prop-1-en-2-yl)cyclohex-2-enylidene]hydrazinylidene}-4-oxothiazolidin-3-yl)fumarate
;
_journal_coeditor_code           XU5897
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              296
_journal_page_last               299
_journal_paper_doi               10.1107/S2056989017001190
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C22 H25 N3 O7 S'
_chemical_formula_moiety         'C22 H25 N3 O7 S'
_chemical_formula_sum            'C22 H25 N3 O7 S'
_chemical_formula_weight         475.51
_chemical_name_systematic
;Dimethyl
2-((2<i>Z</i>,5<i>Z</i>)-5-(2-methoxy-2-oxoethylidene)-2-{(<i>E</i>)-[2-methyl-5-(prop-1-en-2-yl)cyclohex-2-enylidene]hydrazinylidene}-4-oxothiazolidin-3-yl)fumarate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                96.144(2)
_cell_angle_beta                 105.172(2)
_cell_angle_gamma                95.750(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2468(3)
_cell_length_b                   9.8783(4)
_cell_length_c                   15.1039(6)
_cell_measurement_reflns_used    8618
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.78
_cell_measurement_theta_min      2.36
_cell_volume                     1170.14(8)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
2012),
Mercury (Macrae <i>et al.</i>,  2008) and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2013 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0410
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34166
_diffrn_reflns_theta_full        26.400
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.579
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       flattened
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4778
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0551
_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^)+(0.0088P)^2^+2.0702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1233
_reflns_number_gt                4085
_reflns_number_total             4778
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu5897sup1.cif
_cod_data_source_block           I
_cod_database_code               2242056
_cod_database_fobs_code          2242056
_shelx_estimated_absorpt_t_min   0.934
_shelx_estimated_absorpt_t_max   0.994
_shelx_hkl_checksum              44352
_shelx_res_checksum              85979
_shelxl_version_number           2014/6