1-Methylindole-3-carboxaldehyde oxime derivatives
Janes, Robert W.; Potter, Brian S.; Naylor, Matthew A.; Ferguson, Amanda C.; Patel, Kantilal B.; Stratford, Michael R. L.; Wardman, Peter; Everett, Steven A.; Acta Crystallographica Section C 57 (2001) 58–61; doi:10.1107/S0108270100005795

data_2011711
_publ_section_title
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 1-Methylindole-3-carboxaldehyde oxime derivatives
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_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              58
_journal_page_last               61
_journal_paper_doi               10.1107/S0108270100005795
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C11 H12 N2 O2'
_chemical_formula_sum            'C11 H12 N2 O2'
_chemical_formula_weight         204.23
_chemical_name_systematic
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(E)-5-Methoxy-1-Methylindole-3-carboxyaldehyde oxime
;
_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                71.148(4)
_cell_angle_beta                 81.245(4)
_cell_angle_gamma                75.124(3)
_cell_formula_units_Z            8
_cell_length_a                   8.2351(2)
_cell_length_b                   15.8892(7)
_cell_length_c                   17.8070(11)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.1
_cell_measurement_theta_min      20.8
_cell_volume                     2125.02(18)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'CAD77 and CADRAL (Korber, 1982), and CADSHEL (Cooper, 1990)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .955
_diffrn_measured_fraction_theta_max .956
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .025
_diffrn_reflns_av_sigmaI/netI    .0439
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10056
_diffrn_reflns_theta_full        66.10
_diffrn_reflns_theta_max         66.10
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .734
_exptl_absorpt_correction_T_max  .854
_exptl_absorpt_correction_T_min  .755
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             864
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .03
_refine_diff_density_max         .200
_refine_diff_density_min         -.181
_refine_ls_extinction_coef       .0058(5)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         7107
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          .110
_refine_ls_R_factor_gt           .054
_refine_ls_shift/su_max          .005
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1003P)^2^+0.0623P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .173
_reflns_number_gt                4302
_reflns_number_total             7107
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1087.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1003P)^2^+0.0623P] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.1003P)^2^+0.0623P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2125.02(17)
_cod_database_code               2011711