Reactivity Differences of Indomethacin Solid Forms with Ammonia Gas
Xiaoming Chen; Kenneth R. Morris; Ulrich J. Griesser; Stephen R. Byrn; Joseph G. Stowell; Journal of the American Chemical Society 124 (2002) 15012–15019; doi:10.1021/ja017662o

data_4115393
_publ_contact_author_address
;     Department of Industrial & Physical Pharmacy
      Purdue University
      West Lafayette
      IN 47907-1336
      USA
;
_publ_contact_author_email       jstowell@purdue.edu
_publ_contact_author_fax         +1-765-494-6545
_publ_contact_author_name        'Joseph G. Stowell'
_publ_contact_author_phone       +1-765-494-7090
_publ_section_title
;
 Reactivity Differences of Indomethacin Solid Forms with Ammonia Gas
;
_journal_issue                   50
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15012
_journal_page_last               15019
_journal_paper_doi               10.1021/ja017662o
_journal_volume                  124
_journal_year                    2002
_chemical_compound_source        'sigma (St. Louis, MO)'
_chemical_formula_sum            'C19 H16 Cl N O4'
_chemical_formula_weight         357.80
_chemical_name_common            ' \a-indomethacin'
_chemical_name_systematic
' 1-(4-chlorobenxoyl)-5-methoxy-2-methyl-1H-indole-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'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_audit_creation_date             5-11-97
_audit_creation_method           from_MolEN_and_SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.38(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   5.4616(16)
_cell_length_b                   25.310(9)
_cell_length_c                   18.152(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203
_cell_measurement_theta_max      22
_cell_measurement_theta_min      19
_cell_volume                     2501.9(15)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics
;
ORTEP (Johnson, 1976)
Xtal_GX (Hall, 1995)
PLUTON (Spek, 1991)
;
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      203
_diffrn_measurement_device_type  Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           Mo-\K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6660
_diffrn_reflns_theta_max         27.82
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        14.92
_diffrn_standards_interval_time  83
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.42
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.40
_refine_ls_abs_structure_Flack   0.06(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment
;
Chemically significant hydrogens refined isotropically
Others riding, U=1.3*Ueq of bonding atom
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         6036
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max          0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0966P)^2^ + 2.5923P] where P = (Fo^2^ + 2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.198
_reflns_number_gt                4617
_reflns_number_total             6036
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ja017662o-2_s3.cif
_cod_data_source_block           alpha-Indomethacin
_cod_original_cell_volume        2502(3)
_cod_original_formula_sum        'C19 H16 Cl N1 O4'
_cod_database_code               4115393