Structural characterization of form I of anhydrous rifampicin
Ibiapino, Amanda Laura; Seiceira, Rafael Cardoso; Pitaluga, Altivo; Trindade, Antonio Carlos; Ferreira, Fabio Furlan; CrystEngComm 16 (2014) 8555–; doi:10.1039/C4CE01157K

data_7218029
_publ_section_title
;
 Structural characterization of form I of anhydrous rifampicin
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              8555
_journal_paper_doi               10.1039/C4CE01157K
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C43 H58 N4 O12'
_chemical_formula_sum            'C43 H58 N4 O12'
_chemical_formula_weight         822.93
_chemical_melting_point          456
_chemical_name_common            Rifampicin
_chemical_name_systematic
;(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-
methoxy-3,7,12,14,16,18,22-heptamethyl-26-{(E)-[(4-methylpiperazin-1-yl)imino]
methyl}-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1
(28),2,4,9,19,21,25(29),26-octaen-13-yl acetate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'TOPAS ACADEMIC 5 + PLATON'
_cell_angle_alpha                90
_cell_angle_beta                 122.98(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.8844(2)
_cell_length_b                   14.2964(2)
_cell_length_c                   14.2795(2)
_cell_measurement_temperature    298(2)
_cell_volume                     4432.7(5)
_computing_cell_refinement       'Topas Academic v.5'
_computing_data_collection       'Win X-POW'
_computing_data_reduction        'Topas Academic v.5'
_computing_molecular_graphics    'Mercury 3.3.2'
_computing_publication_material  'TOPAS ACADEMIC 5'
_computing_structure_refinement  'TOPAS ACADEMIC v.5'
_computing_structure_solution    'ab initio algorithm'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Stoe STADI-P powder diffractometer'
_diffrn_radiation_monochromator  'curved Ge(111) monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Stoe STADI-P'
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
Correction based on shape and thickness
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.2320
_exptl_crystal_F_000             1760
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  red
_pd_meas_number_of_points        6510
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.015
_pd_proc_2theta_range_max        100
_pd_proc_2theta_range_min        3
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  '20-term Chebyschev polynomial'
_pd_proc_ls_pref_orient_corr     '4 terms spherical harmonics'
_pd_proc_ls_profile_function     'Fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.02636
_pd_proc_ls_prof_wR_expected     0.0196
_pd_proc_ls_prof_wR_factor       0.03385
_pd_proc_number_of_points        6510
_pd_spec_mounting                '"Ultraphan" acetate foils'
_pd_spec_mount_mode              transmission
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.767
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     198
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.00847
_refine_ls_R_I_factor            0.01984
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0001
_refine_ls_weighting_scheme      sigma
_reflns_d_resolution_high        11.98614
_reflns_d_resolution_low         0.99738
_reflns_limit_h_max              25
_reflns_limit_h_min              -25
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              14
_reflns_limit_l_min              -14
_reflns_number_total             394
_cod_duplicate_entry             7217071
_cod_data_source_file            c4ce01157k2.cif
_cod_data_source_block           Rifampicin_form_I
_cod_original_cell_volume        4432.70(8)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7218029