Ethyl 5-((1<i>E</i>)-1-{(<i>E</i>)-2-[1-(4-ethoxycarbonyl-3-methyl-1,2-oxazol-5-yl)ethylidene]hydrazin-1-ylidene}ethyl)-3-methyl-1,2-oxazole-4-carboxylate
Asiri, Abdullah M.; Al-Youbi, Abdulrahman O.; Faidallah, Hassan M.; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 67 (2011) o2316–; doi:10.1107/S1600536811032004

data_2231538
_publ_section_title
;
 Ethyl
 5-((1<i>E</i>)-1-{(<i>E</i>)-2-[1-(4-ethoxycarbonyl-3-methyl-1,2-oxazol-5-yl)ethylidene]hydrazin-1-ylidene}ethyl)-3-methyl-1,2-oxazole-4-carboxylate
;
_journal_coeditor_code           HG5078
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2316
_journal_paper_doi               10.1107/S1600536811032004
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H22 N4 O6'
_chemical_formula_moiety         'C18 H22 N4 O6'
_chemical_formula_sum            'C18 H22 N4 O6'
_chemical_formula_weight         390.40
_chemical_name_systematic
;
Ethyl 5-((1<i>E</i>)-1-{(<i>E</i>)-2-[1-(4-ethoxycarbonyl-3-methyl-1,2-
oxazol-5-yl)ethylidene]hydrazin-1-ylidene}ethyl)-3-methyl-1,2-oxazole-
4-carboxylate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 104.107(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.4509(5)
_cell_length_b                   8.5456(4)
_cell_length_c                   11.9859(5)
_cell_measurement_reflns_used    1742
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.3342
_cell_measurement_theta_min      2.3785
_cell_volume                     938.83(8)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with Atlas detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4223
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2095
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.865
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0921P)^2^+1.4075P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1593
_reflns_number_gt                1639
_reflns_number_total             2095
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5078.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2231538
_cod_database_fobs_code          2231538