Products from dehydration of dicarboxylic acids derived from anthranilic acid
Wiklund, Per; Romero, Ivan; Bergman, Jan; Organic & Biomolecular Chemistry 1 (2003) 3396–; doi:10.1039/b306032b

data_7151496
_publ_section_title
;
 Products from dehydration of dicarboxylic acids derived from
 anthranilic acid
;
_journal_issue                   19
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              3396
_journal_paper_doi               10.1039/b306032b
_journal_volume                  1
_journal_year                    2003
_chemical_compound_source
;
Per Wiklund: Organic Chemistry CNT Biosciences, Karolinska Institute,
Novum 141 57 Huddinge, Sweden
;
_chemical_formula_moiety         'C12 H6 F5 N O4 '
_chemical_formula_sum            'C12 H6 F5 N O4'
_chemical_formula_weight         323.173
_chemical_name_common
;(()3a-Pentafluoroethyl-3,4-dioxa-9b-aza-
cyclopenta(a)naphthalene-2,5-dione
;
_chemical_name_systematic
;
(()3a-Pentafluoroethyl-3,4-dioxa-9b-aza-cyclopenta[a]naphthalene-2,5-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                90(1)
_cell_angle_beta                 108.30(1)
_cell_angle_gamma                90(1)
_cell_formula_units_Z            4
_cell_length_a                   10.323(1)
_cell_length_b                   8.328(1)
_cell_length_c                   15.665(1)
_cell_measurement_temperature    298
_cell_volume                     1278.6(2)
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_publication_material  'maxus(Mackay et al., 1999)'
_computing_structure_refinement  'maxus(Mackay et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device       KappaCCD
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5003
_diffrn_reflns_theta_max         27.50
_exptl_absorpt_coefficient_mu    0.17
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.31
_refine_diff_density_rms         0.05
_refine_ls_extinction_coef       16267(1410)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   2.455
_refine_ls_goodness_of_fit_gt    1.554
_refine_ls_goodness_of_fit_ref   1.554
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         1148
_refine_ls_R_factor_all          0.138
_refine_ls_R_factor_gt           0.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     ' w = 1 / ( s^2^(Fo^2^) + 0.03000 * Fo^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.172
_refine_ls_wR_factor_gt          0.060
_refine_ls_wR_factor_ref         0.060
_reflns_d_resolution_high        0.63
_reflns_d_resolution_low         1.93
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              -4
_reflns_number_gt                1148
_reflns_number_total             2851
_reflns_threshold_expression     'I> 4.00 sigma(I)'
_cod_data_source_file            b306032b.txt
_cod_data_source_block
3a-Pentafluoroethyl-3,4-dioxa-9b-aza-benz[e]indene-2,5-dione
_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_adp_type' tag value 'Uij' was replaced with 'Uani' value
22 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c        '
_cod_original_formula_sum        'C12 H6 F5 N O4 '
_cod_database_code               7151496