Polymorphism of the β,γ-hydroxylactone derived from indomethacin
Báthori, Nikoletta B.; Oliver, Clive L.; CrystEngComm 14 (2012) 8361–; doi:10.1039/c2ce26188j

data_7208812
_publ_section_title
;
 Polymorphism of the \b,\g-hydroxylactone derived from indomethacin
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              8361
_journal_paper_doi               10.1039/c2ce26188j
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C19 H16 Cl N O5'
_chemical_formula_weight         373.78
_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                79.457(4)
_cell_angle_beta                 89.924(7)
_cell_angle_gamma                89.993(4)
_cell_formula_units_Z            4
_cell_length_a                   7.7265(16)
_cell_length_b                   9.864(2)
_cell_length_c                   22.541(5)
_cell_measurement_reflns_used    7270
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.72
_cell_measurement_theta_min      0.92
_cell_volume                     1688.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.927
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            12503
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.72
_diffrn_reflns_theta_min         0.92
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.8928
_exptl_absorpt_correction_T_min  0.8797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         12503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+0.2630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                7270
_reflns_number_total             12496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26188j.txt
_cod_data_source_block           formIabscor
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7208812