40-Deoxy-40(<i>S</i>)-iodorapamycin
Xie, Lijun; Zuo, Jian; Yang, Guoxin; Zheng, Congshen; Cheng, Yuanrong; Acta Crystallographica Section E 68 (2012) o2331–; doi:10.1107/S1600536812027547

data_2235824
_publ_section_title
;
 40-Deoxy-40(<i>S</i>)-iodorapamycin
;
_journal_coeditor_code           HB6726
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2331
_journal_paper_doi               10.1107/S1600536812027547
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C51 H78 I N O12'
_chemical_formula_moiety         'C51 H78 I N O12'
_chemical_formula_sum            'C51 H78 I N O12'
_chemical_formula_weight         1024.04
_chemical_name_common            40-Deoxy-40(<i>S</i>)-iodorapamycin
_chemical_name_systematic
;
40-Deoxy-40(<i>S</i>)-iodorapamycin
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8905(2)
_cell_length_b                   12.9820(3)
_cell_length_c                   34.6469(10)
_cell_measurement_reflns_used    4960
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.6018
_cell_measurement_theta_min      3.4016
_cell_volume                     5798.0(2)
_computing_cell_refinement       'SAINT (Bruker, 1996)'
_computing_data_collection       'SMART (Bruker, 1996)'
_computing_data_reduction        'SAINT (Bruker, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            12528
_diffrn_reflns_theta_full        64.99
_diffrn_reflns_theta_max         64.99
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    4.771
_exptl_absorpt_correction_T_max  0.2713
_exptl_absorpt_correction_T_min  0.2227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.505
_refine_ls_abs_structure_details 'Flack (1983), 3167 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.015(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         8657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0665P)^2^+2.3571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                6937
_reflns_number_total             8657
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6726.cif
_cod_data_source_block           I
_cod_database_code               2235824
_cod_database_fobs_code          2235824