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_2010812
_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_sum            'C23 H20 F N O6'
_chemical_formula_weight         425.41
_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'
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 90.000(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            4
_cell_length_a                   9.5666(3)
_cell_length_b                   11.1026(2)
_cell_length_c                   20.3200(6)
_cell_measurement_reflns_used    14895
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      1.00
_cell_volume                     2158.27(10)
_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       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13240
_diffrn_reflns_theta_max         25.41
_exptl_absorpt_coefficient_mu    .1
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .27
_exptl_crystal_size_min          .10
_refine_diff_density_max         .10
_refine_diff_density_min         -.10
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     273
_refine_ls_number_reflns         2209
_refine_ls_R_factor_gt           .033
_refine_ls_shift/esd_mean        .0013
_refine_ls_shift/su_max          .0066
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.03F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .052
_reflns_number_gt                2209
_reflns_number_total             2362
_reflns_threshold_expression     refl_observed_if_I_>_3.00_sigma(I)
_cod_data_source_file            gs1061.cif
_cod_data_source_block           I
_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 31 time.

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_cell_volume        2158.3(2)
_cod_original_formula_sum        'C23 H20 F1 N1 O6'
_cod_database_code               2010812
_cod_database_fobs_code          2010812