Nouveaux dérivés de <i>N</i>-phtalimido-2-arylepropanoate de pantolactonyle
Marc Rolland; Monique Calmès; Françoise Escale; Jean Martinez; Acta Crystallographica Section C 56 (2000) 445–447; doi:10.1107/S0108270199015292

data_2010811
_publ_section_title
;
 Nouveaux d\'eriv\'es de <i>N</i>-phtalimido-2-arylepropanoate de
 pantolactonyle
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              445
_journal_page_last               447
_journal_paper_doi               10.1107/S0108270199015292
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C25 H25 N1 O8 , 0.5C4 H8 O2'
_chemical_formula_sum            'C27 H29 N O9'
_chemical_formula_weight         511.53
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 103.410(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5600(10)
_cell_length_b                   8.4000(10)
_cell_length_c                   13.9540(10)
_cell_measurement_reflns_used    11342
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      1
_cell_volume                     1318.0(2)
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  maxus
_computing_structure_refinement  'maxus (Mackay et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       phi-scan
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .028
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10968
_diffrn_reflns_theta_max         25.41
_exptl_absorpt_coefficient_mu    .097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .3
_refine_diff_density_max         .23
_refine_diff_density_min         -.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.653
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     313
_refine_ls_number_reflns         2547
_refine_ls_R_factor_gt           .062
_refine_ls_shift/esd_mean        .0095
_refine_ls_shift/su_max          .0471
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.05F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .098
_reflns_number_gt                2547
_reflns_number_total             2742
_reflns_threshold_expression     refl_observed_if_I_>_1.00_sigma(I)
_cod_data_source_file            gs1061.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 40 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 'Monoclinic' changed to 'monoclinic'
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_cell_volume        1318.1(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C27 H29 N1 O9'
_cod_database_code               2010811
_cod_database_fobs_code          2010811