Reinterpretation of the monohydrate of clarithromycin from X-ray powder diffraction data as a trihydrate
van de Streek, Jacco; Acta Crystallographica Section C 68 (2012) o369–o372; doi:10.1107/S0108270112035536

data_2018622
_publ_section_title
;
 Reinterpretation of the monohydrate of clarithromycin from X-ray powder
 diffraction data as a trihydrate
;
_journal_coeditor_code           FA3285
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o369
_journal_page_last               o372
_journal_paper_doi               10.1107/S0108270112035536
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C38 H69 N O13 , 3H2 O'
_chemical_formula_moiety         'C38 H69 N O13, 3(H2 O)'
_chemical_formula_sum            'C38 H75 N O16'
_chemical_formula_weight         801.99
_chemical_name_common            'clarithromycin trihydrate'
_chemical_name_systematic
;
clarithromycin trihydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
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_cell_measurement_temperature    298
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_computing_data_collection
;
local software (Osaka <i>et al.</i>, 2010; Takata <i>et al.</i>,
2002)
;
_computing_data_reduction        'local software (Takata <i>et al.</i>, 2002)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'Crimson Editor (Reference required)'
_computing_structure_refinement  'TOPAS-Academic 4.1 (Coelho, 2007)'
_computing_structure_solution
'Collaborative Computational Project, Number 4 (1994)'
_diffrn_ambient_temperature      298
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_pd_char_particle_morphology     powder
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_pd_meas_2theta_range_min        3.0000
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_pd_meas_scan_method             fixed
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_pd_proc_2theta_range_inc        0.0100
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_pd_proc_ls_prof_wR_factor       0.01884
_pd_proc_wavelength              1.3000
_pd_spec_mounting                capillary
_pd_spec_mount_mode              transmission
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_pd_spec_size_equat              0.3
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