<i>N</i>,<i>N</i>'-Diacetyl-<i>N</i>'-[(4-nitrophenoxy)acetyl]acetohydrazide
Hu, Xiao; Wang, Zhifeng; Xu, Weiren; Zhao, Guilong; Wang, Runling; Acta Crystallographica Section E 65 (2009) o372–; doi:10.1107/S1600536809002232

data_2220754
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Diacetyl-<i>N</i>'-[(4-nitrophenoxy)acetyl]acetohydrazide
;
_journal_coeditor_code           CV2509
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o372
_journal_paper_doi               10.1107/S1600536809002232
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C14 H15 N3 O7'
_chemical_formula_moiety         'C14 H15 N3 O7'
_chemical_formula_sum            'C14 H15 N3 O7'
_chemical_formula_weight         337.29
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Diacetyl-<i>N</i>'-[(4-nitrophenoxy)acetyl]acetohydrazide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 127.73(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.949(3)
_cell_length_b                   11.723(2)
_cell_length_c                   23.034(7)
_cell_measurement_reflns_used    5002
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.682
_cell_measurement_theta_min      1.722
_cell_volume                     3192.6(15)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21295
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.9797
_exptl_absorpt_correction_T_min  0.9687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         5619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0651P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1518
_reflns_number_gt                2699
_reflns_number_total             5619
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2509.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220754
_cod_database_fobs_code          2220754