Crystal structure of diethyl 2-acetoxy-2-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]malonate
May, Nóra Veronika; Gál, Gyula Tamás; Rapi, Zsolt; Bakó, Péter; Acta Crystallographica Section E 72 (2016) 257–260; doi:10.1107/S2056989016001432

data_2241526
_publ_section_title
;
 Crystal structure of diethyl
 2-acetoxy-2-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]malonate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              257
_journal_page_last               260
_journal_paper_doi               10.1107/S2056989016001432
_journal_volume                  72
_journal_year                    2016
_chemical_formula_moiety         'C24 H25 N1 O9'
_chemical_formula_sum            'C24 H25 N O9'
_chemical_formula_weight         471.46
_chemical_melting_point_gt       366
_chemical_melting_point_lt       369
_chemical_name_systematic
;
diethyl-2-acetoxy-2-(3-(4-nitrophenyl)3-oxo-1-phenylpropyl)malonate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.802(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0111(7)
_cell_length_b                   13.1762(8)
_cell_length_c                   15.8196(9)
_cell_measurement_reflns_used    39929
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      31.50
_cell_measurement_theta_min      3.01
_cell_volume                     2290.1(2)
_computing_cell_refinement       'CrystalClear '
_computing_data_collection
;
CrystalClear (Rigaku/MSC, 2008)
;
_computing_data_reduction        'CrystalClear '
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material  SHELXL-2014/7
_computing_structure_refinement
;
SHELXL-2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       R-AXIS-RAPID
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'graphite '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            67635
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.496
_diffrn_reflns_theta_min         3.009
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.9791
_exptl_absorpt_correction_T_min  0.9566
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Higashi (2002). Numerical Absorption Correction: NUMABS
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         7609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0518P)^2^+0.9253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                6054
_reflns_number_total             7609
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zs2354sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C24 H25 N1 O9'
_cod_database_code               2241526
_cod_database_fobs_code          2241526
_shelx_estimated_absorpt_t_min   0.954
_shelx_estimated_absorpt_t_max   0.992
_shelx_hkl_checksum              41070
_shelx_res_checksum              93031