A new potent fusidic acid analogue
Søtofte, Inger; Duvold, Tore; Acta Crystallographica Section E 57 (2001) o829–o831; doi:10.1107/S1600536801012776

data_2200482
_publ_section_title
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 A new potent fusidic acid analogue
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o829
_journal_page_last               o831
_journal_paper_doi               10.1107/S1600536801012776
_journal_volume                  57
_journal_year                    2001
_chemical_formula_analytical     no
_chemical_formula_iupac          'C31 H50 O6, C4 H10 O3, H2 O'
_chemical_formula_moiety         'C31 H50 O6, C4 H10 O3, H2 O'
_chemical_formula_structural     no
_chemical_formula_sum            'C35 H62 O10'
_chemical_formula_weight         642.85
_chemical_name_common            no
_chemical_name_systematic
;
17S,20S-Dihydrofusidic acid diethylene glycol hydrate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6246(3)
_cell_length_b                   13.0962(3)
_cell_length_c                   21.2134(5)
_cell_measurement_reflns_used    no
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.66
_cell_measurement_theta_min      1.83
_cell_volume                     3507.30(14)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1994)'
_diffrn_ambient_temperature      120(2)
_diffrn_measurement_device       'Siemens SMART CCD Platform'
_diffrn_measurement_method       \w
_diffrn_radiation_source         'rmal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .1817
_diffrn_reflns_av_sigmaI/netI    .0874
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_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_theta_max         29.66
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          .33
_exptl_crystal_size_mid          .33
_exptl_crystal_size_min          .26
_refine_diff_density_max         .527
_refine_diff_density_min         -.516
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_ref   1.125
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_refine_ls_R_factor_all          .0829
_refine_ls_R_factor_gt           .0689
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0767P)^2^+2.9938P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1946
_refine_ls_wR_factor_ref         .1750
_reflns_number_gt                4433
_reflns_number_total             5146
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6000.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'no' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'no' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2200482
_cod_database_fobs_code          2200482