Crystal-to-Crystal Diastereoselective Transformation of 2,4,6-Triisopropyl-4'-(<i>S</i>)-phenylalaninocarbonylbenzophenone Methyl Ester
Hosomi, H.; Ito, Y.; Ohba, S.; Acta Crystallographica Section B 54 (1998) 907–911; doi:10.1107/S0108768198005503

data_2003049
_publ_section_title
;
 Crystal-to-Crystal Diastereoselective Transformation of
 2,4,6-Triisopropyl-4'-(<i>S</i>)-phenylalaninocarbonylbenzophenone
 Methyl Ester
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              907
_journal_page_last               911
_journal_paper_doi               10.1107/S0108768198005503
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C33 H39 N1 O4'
_chemical_formula_sum            'C33 H39 N O4'
_chemical_formula_weight         513.68
_chemical_name_systematic
;
2,4-diisopropyl-1-{4'-(S)-phenylalaninocarbonylphenyl}-2,2-dimethyl-
1,2-dihydrobenzocyclobuten-1-ol Methyl Ester
;
_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'
_atom_type_scat_source           'International Tables Vol.IV(1974)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.525(9)
_cell_length_b                   28.238(11)
_cell_length_c                   9.317(8)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    298
_cell_measurement_theta_max      13.4
_cell_measurement_theta_min      8.2
_cell_volume                     3032(4)
_computing_cell_refinement
' MSC/AFC (Molecular Structure Corporation, 1988)'
_computing_data_collection
' MSC/AFC (Molecular Structure Corporation, 1988)'
_computing_data_reduction
' CRYSTAN-GM (Edwards, Gilmore, Mackay & Stewart, 1996)'
_computing_molecular_graphics    CRYSTAN-GM
_computing_publication_material  CRYSTAN-GM
_computing_structure_refinement  CRYSTAN-GM
_computing_structure_solution
' CRYSTAN-GM (Edwards, Gilmore, Mackay & Stewart, 1996)'
_diffrn_measurement_device_type  'Rigaku AFC-5'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2946
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.31
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_number_parameters     343
_refine_ls_number_reflns         1410
_refine_ls_R_factor_obs          0.077
_refine_ls_shift/esd_max         0.01
_refine_ls_shift/esd_mean        0.0024
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[\s ^2^(F) + 0.0009F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.066
_reflns_number_observed          1410
_reflns_number_total             2946
_reflns_threshold_expression     '|F~o~| > 3\s(|F~o~|)'
_cod_data_source_file            oa0013.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 38 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21 21 21    '
_cod_original_formula_sum        'C33 H39 N1 O4'
_cod_database_code               2003049
_cod_database_fobs_code          2003049