Hydrogen bond-induced rigid oligoanthranilamide ribbons that are planar and straight.
Wu, Zong-Quan; Jiang, Xi-Kui; Zhu, Shi-Zheng; Li, Zhan-Ting; Organic letters 6 (2004) 229–232; doi:10.1021/ol036108b

data_1506880
_publ_section_title
;
 Hydrogen bond-induced rigid oligoanthranilamide ribbons that are planar
 and straight.
;
_journal_issue                   2
_journal_name_full               'Organic letters'
_journal_page_first              229
_journal_page_last               232
_journal_paper_doi               10.1021/ol036108b
_journal_volume                  6
_journal_year                    2004
_chemical_formula_sum            'C16 H20 N2 O6'
_chemical_formula_weight         336.34
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.590(5)
_cell_angle_beta                 96.686(5)
_cell_angle_gamma                105.419(4)
_cell_formula_units_Z            1
_cell_length_a                   4.9720(13)
_cell_length_b                   8.259(2)
_cell_length_c                   10.597(3)
_cell_measurement_reflns_used    536
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      44.333
_cell_measurement_theta_min      5.126
_cell_volume                     415.85(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.897
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2533
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14937
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             178
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.302
_exptl_crystal_size_min          0.135
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0959P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.1937
_reflns_number_gt                898
_reflns_number_total             1848
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol036108bsi20031028_092729.cif
_cod_data_source_block           cd23305
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        415.87(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1506880