Ethyl 4-{1-[(2,4-dinitrophenyl)hydrazono]ethyl}-5-(2-naphthylmethoxymethyl)isoxazole-3-carboxylate
Natale, Nicholas R.; Szabon-Watola, Monica I.; Twamley, Brendan; Bridges, Richard J.; Patel, Sarjubhai; Rajale, Trideep; Acta Crystallographica Section E 65 (2009) o144–o145; doi:10.1107/S1600536808041901

data_2220523
_publ_section_title
;Ethyl
 4-{1-[(2,4-dinitrophenyl)hydrazono]ethyl}-5-(2-naphthylmethoxymethyl)isoxazole-3-carboxylate
;
_journal_coeditor_code           HG2449
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o144
_journal_page_last               o145
_journal_paper_doi               10.1107/S1600536808041901
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C26 H23 N5 O8'
_chemical_formula_moiety         'C26 H23 N5 O8'
_chemical_formula_sum            'C26 H23 N5 O8'
_chemical_formula_weight         533.49
_chemical_name_systematic
;
Ethyl 4-{1-[(2,4-dinitrophenyl)hydrazono]ethyl}-
5-(2-naphthylmethoxymethyl)isoxazole-3-carboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.5810(10)
_cell_angle_beta                 95.925(2)
_cell_angle_gamma                99.251(2)
_cell_formula_units_Z            2
_cell_length_a                   7.0839(6)
_cell_length_b                   12.1760(10)
_cell_length_c                   14.184(2)
_cell_measurement_reflns_used    6135
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      2.25
_cell_volume                     1200.6(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'XL in SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'XS in SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18560
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.9493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0462P)^2^+0.5022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                4009
_reflns_number_total             4357
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2449.cif
_cod_data_source_block           I
_cod_original_cell_volume        1200.7(2)
_cod_database_code               2220523
_cod_database_fobs_code          2220523