Structure of 6-<i>O</i>-methylerythromycin A (clarithromycin)
Iwasaki, H.; Sugawara, Y.; Adachi, T.; Morimoto, S.; Watanabe, Y.; Acta Crystallographica Section C 49 (1993) 1227–1230; doi:10.1107/S0108270193000186

data_2001652
_publ_section_title
;
 Structure of 6-<i>O</i>-methylerythromycin A (clarithromycin)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1227
_journal_page_last               1230
_journal_paper_doi               10.1107/S0108270193000186
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C38 H69 N O13,C H4 O'
_chemical_formula_sum            'C39 H73 N O14'
_chemical_formula_weight         780.01
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           'IntTabIV Tables 2.2A and 2.2C'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.979(2)
_cell_length_b                   24.115(3)
_cell_length_c                   8.9980(14)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296
_cell_measurement_theta_max      17.3
_cell_measurement_theta_min      15.2
_cell_volume                     4335.2(10)
_diffrn_measurement_device       'Rigaku AFC-4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5577
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      1.189
_exptl_crystal_density_method    'flotation in carbon tetrachloride/n-hexane'
_exptl_crystal_description       Rod
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.27
_refine_ls_goodness_of_fit_obs   0.7823
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     780
_refine_ls_number_reflns         4006
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.35
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
; w = 0.5 for |F~o~| < 7.0; 1.0 for 7.0 <= |F~o~| < 25.0; (25.0/|F~o~|)^2^
  for 25.0 <= |F~o~|
;
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          4006
_reflns_number_total             5577
_reflns_observed_criterion       >3\s(F~o~)
_cod_data_source_file            oh1013.cif
_cod_data_source_block           oh1013_structure_1_of_1
_cod_original_cell_volume        4335.0(10)
_cod_database_code               2001652