(<i>S</i>)-<i>N</i>-Triphenylmethylpyroglutamyl Fluoride
Vassilios Nastopoulos; George Karigiannis; Petros Mamos; Dionissios Papaioannou; Constantin Kavounis; Acta Crystallographica Section C 54 (1998) 1718–1720; doi:10.1107/S010827019800729X

data_2007843
_publ_section_title
;
 (<i>S</i>)-<i>N</i>-Triphenylmethylpyroglutamyl Fluoride
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1718
_journal_page_last               1720
_journal_paper_doi               10.1107/S010827019800729X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C24 H20 F N O2'
_chemical_formula_sum            'C24 H20 F N O2'
_chemical_formula_weight         373.41
_chemical_name_systematic
;
(S)-5-fluoroformyl-1-triphenylmethylpyrrolid-2-one
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                81.329(9)
_cell_angle_beta                 84.722(9)
_cell_angle_gamma                68.050(7)
_cell_formula_units_Z            2
_cell_length_a                   8.3410(11)
_cell_length_b                   9.2516(11)
_cell_length_c                   13.522(2)
_cell_measurement_reflns_used    65
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.9
_cell_measurement_theta_min      10.0
_cell_volume                     956.0(2)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1987a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1987b)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Philips PW1100 diffractometer (updated by Stoe)
;
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.030
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4856
_diffrn_reflns_theta_full        28.49
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        4.6
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         4856
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.070
_refine_ls_R_factor_gt           0.042
_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^)+(0.0683P)^2^+0.0566P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.120
_reflns_number_gt                3556
_reflns_number_total             4856
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1368.cif
_cod_data_source_block           f2-97
_cod_original_cell_volume        956.1(2)
_cod_original_formula_sum        'C24 H20 F1 N1 O2'
_cod_database_code               2007843