(3<i>S</i>,5<i>S</i>,1'<i>S</i>)-3-Benzyl-5-[1'-(<i>tert</i>-butoxycarbonylamino)-2'-phenylethyl]-4,5-dihydrofuran-2(3<i>H</i>)-one
Sopková, J.; Vojtísek, P.; Litera, J.; Soucek, M.; Acta Crystallographica Section C 52 (1996) 3165–3167; doi:10.1107/S0108270196009754

data_2005781
_publ_contact_author
;
      Jana Sopkov\'a
      Institute of Organic Chemistry and Biochemistry
      Czech Academy of Sciences
      Flemingovo n\'am. 2
      166 10 Praha 6
      Czech Republic
;
_publ_section_title
(3<i>S</i>,5<i>S</i>,1'<i>S</i>)-3-Benzyl-5-[1'-(<i>tert</i>-butoxycarbonylamino)-2'-phenylethyl]-4,5-dihydrofuran-2(3<i>H</i>)-one
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3165
_journal_page_last               3167
_journal_paper_doi               10.1107/S0108270196009754
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C24 H29 N O4'
_chemical_formula_sum            'C24 H29 N O4'
_chemical_formula_weight         395.50
_chemical_melting_point          392.1(10)
_chemical_name_systematic
;
 (3S,5S,1'S)-3-benzyl-5-[1'-(tert-butoxycarbonylamino)-
 -2'-phenylethyl]-4,5-dihydrofuran-2(3H)-one
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.000(7)
_cell_angle_beta                 90.000(8)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   9.4429(6)
_cell_length_b                   11.3908(8)
_cell_length_c                   21.123(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      14
_cell_volume                     2272.0(3)
_computing_cell_refinement       CAD4/PC
_computing_data_collection       CAD4/PC
_computing_data_reduction        CADRED
_computing_molecular_graphics    'O (Jones & Kjeldgaard, 1993)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device
'Enraf-Nonius CAD4-MACHIII 4-circle-diffractometer'
_diffrn_measurement_method       \q/2\q
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4312
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'irregular bar'
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.088
_refine_diff_density_min         -0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   '-0.80(104) inconclusive'
_refine_ls_extinction_coef       0.0234(14)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.045
_refine_ls_goodness_of_fit_obs   1.105
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         3512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_restrained_S_obs      1.105
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_obs          0.0325
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+0.0484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0876
_refine_ls_wR_factor_obs         0.0744
_reflns_number_observed          2885
_reflns_number_total             4000
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1190.cif
_cod_data_source_block           lite
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '118-120\%' was changed to
'392.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was
estimated.

'_geom_torsion_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+0.0484P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+0.0484P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005781