1-(4-Iodobenzoyl)-5-methoxy-2-methyl-3-indoleacetic Acid, an Iodinated Indomethacin Analog
Loll, P. J.; Garavito, R. M.; Carrell, C. J.; Carrell, H. L.; Acta Crystallographica Section C 52 (1996) 455–457; doi:10.1107/S0108270195010468

data_2004499
_publ_section_title
;
 1-(4-Iodobenzoyl)-5-methoxy-2-methyl-3-indoleacetic Acid, an Iodinated
 Indomethacin Analog
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              455
_journal_page_last               457
_journal_paper_doi               10.1107/S0108270195010468
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C19 H16 I N O4'
_chemical_formula_weight         449.23
_chemical_melting_point          477.5
_chemical_name_common            iodoindomethacin
_chemical_name_systematic
;
1-(4-iodobenzoyl)-5-methoxy-2-methylindole-3-acetic acid
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5060(10)
_cell_length_b                   4.7250(10)
_cell_length_c                   19.166(8)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      4.5
_cell_volume                     860.4(4)
_computing_cell_refinement       MADNES
_computing_data_collection       'MADNES (Messerschmidt & Pflugrath, 1987)'
_computing_data_reduction        MADNES
_computing_molecular_graphics
;
FRODO (Jones, 1982), ORTEPII (Johnson, 1976) and
PLUTO (Motherwell & Clegg, 1978)
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution
'CCP4 Suite (Collaborative Computational Project, Number 4, 1994)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Enraf-Nonius Fast area detector'
_diffrn_measurement_method       'rotation method, on-line box integration'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf-Nonius rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8940
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.36
_diffrn_standards_number         No
_exptl_absorpt_coefficient_mu    1.885
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_description       blade
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.632
_refine_ls_abs_structure_details 'Flack (1983) parameter = 0.08(3)'
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.003
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2185
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.003
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_obs          0.0335
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0390P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0813
_refine_ls_wR_factor_obs         0.0786
_reflns_number_observed          1721
_reflns_number_total             2185
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1089.cif
_cod_data_source_block           fg1089
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2004499