Crystal structure of 2-ethyl-1-tert-butyl-2-((4-fluorophenyl)(tert-butoxycarbonylamino)methyl)-3-oxo-pyrrolidine-1,2-dicarboxylate, C24H33FN2O7
Makhathini, Sifiso S.; Samipillai, Marivel; Govender, Thavendran; Naicker, Tricia; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 819–821; doi:10.1515/ncrs-2015-0280

data_8107017
_publ_section_title
;
 Crystal structure of
 2-ethyl-1-tert-butyl-2-((4-fluorophenyl)(tert-butoxycarbonylamino)methyl)-3-oxo-pyrrolidine-1,2-dicarboxylate,
 C24H33FN2O7
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              819
_journal_page_last               821
_journal_paper_doi               10.1515/ncrs-2015-0280
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C24 H33 F N2 O7'
_chemical_formula_sum            'C24 H33 F N2 O7'
_chemical_formula_weight         480.52
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                112.2940(10)
_cell_angle_beta                 100.5570(10)
_cell_angle_gamma                105.775(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0118(7)
_cell_length_b                   11.5684(7)
_cell_length_c                   11.7276(7)
_cell_measurement_reflns_used    8917
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.28
_cell_volume                     1259.57(14)
_computing_cell_refinement       'SAINT-plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2008)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart 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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            31039
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9932
_exptl_absorpt_correction_T_min  0.9751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         6265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0438P)^2^+0.3410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                4789
_reflns_number_total             6265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0280_suppl.cif
_cod_data_source_block           p1bar
_cod_original_cell_volume        1259.56(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8107017
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n