Conformation at the Amide N Atom of 1-Carboxamide Indole Derivatives
Ianelli, S.; Nardelli, M.; Belletti, D.; Jamart-Grégoire, B.; Caubère, C.; Caubère, P.; Acta Crystallographica Section C 51 (1995) 1341–1345; doi:10.1107/S0108270195000837

data_2003698
_publ_section_title
;
 Conformation at the Amide N Atom of 1-Carboxamide Indole Derivatives
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1341
_journal_page_last               1345
_journal_paper_doi               10.1107/S0108270195000837
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
chemical synthesis
;
_chemical_formula_analytical     'C17 H16 N2 O2'
_chemical_formula_sum            'C17 H16 N2 O2'
_chemical_formula_weight         280.33
_chemical_name_systematic
;
N-methyl-N-phenyl-2-(5-methoxyindole)carboxamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                79.59(2)
_cell_angle_beta                 79.20(4)
_cell_angle_gamma                78.86(3)
_cell_formula_units_Z            2
_cell_length_a                   11.311(8)
_cell_length_b                   10.220(7)
_cell_length_c                   6.586(1)
_cell_measurement_radiation      MoK\a~1~
_cell_measurement_reflns_used    27
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      11
_cell_measurement_wavelength     0.70930
_cell_volume                     725.5(7)
_computing_cell_refinement       'LQPARM (Nardelli & Mangia, 1984)'
_computing_data_collection       'local programs'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material
;
 PARST (Nardelli, 1983); PARSTCIF (Nardelli, 1991)
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR88 (Burla et al., 1989)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       '\q/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_sigmaI/netI    0.0839
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2566
_diffrn_reflns_reduction_process
;
No R~int~ is given, as the number of symmetry equivalent reflections
masured was not enough to give a reliable value of this index.
;
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        'within statistical fluctuation'
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.0854
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description
;
small prisms
;
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.132
_refine_diff_density_min         -0.132
_refine_ls_extinction_coef       0.008(1)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   0.767
_refine_ls_goodness_of_fit_obs   0.994
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         2566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.767
_refine_ls_restrained_S_obs      0.994
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_obs          0.0374
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^) + (0.0204P)^2^] where P ='
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0672
_refine_ls_wR_factor_obs         0.0594
_reflns_number_observed          1329
_reflns_number_total             2566
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            li1132.cif
_cod_data_source_block           1b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~^2^) +
(0.0204P)^2^] where P =' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F~o~^2^) + (0.0204P)^2^] where P ='.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2003698