16β-(Acetyloxy)-3β-[(2,6-dideoxy-3-<i>O</i>-methyl-<small>L</small>-<i>arabino</i>-hexopyranosyl)oxy]-14-hydroxycard-20(22)-enolide Dihydrate
Panneerselvam, K.; Soriano-García, M.; Acta Crystallographica Section C 51 (1995) 1646–1648; doi:10.1107/S0108270195002216

data_2003789
_publ_section_title
;16\b-(Acetyloxy)-3\b-[(2,6-dideoxy-3-<i>O</i>-methyl-<small>L</small>-<i>arabino</i>-hexopyranosyl)oxy]-14-hydroxycard-20(22)-enolide
 Dihydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1646
_journal_page_last               1648
_journal_paper_doi               10.1107/S0108270195002216
_journal_volume                  51
_journal_year                    1995
_chemical_formula_structural     'C32 H48 O9.2H2O'
_chemical_formula_sum            'C32 H52 O11'
_chemical_formula_weight         612.74
_chemical_name_common            'oleandrin dihydrate'
_chemical_name_systematic
;
16\&s-(Acetyloxy)-3\&s-[(2,6-dideoxy-3-o-mothyl-L-arabino-
hexopyranosyl)oxy]-14-hydroxycard-20-(22)-enolide.dihydrate
;
_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                   9.534(4)
_cell_length_b                   14.283(4)
_cell_length_c                   24.020(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      10
_cell_volume                     3270.9(18)
_computing_cell_refinement       'XSCANS (Siemens, 1991)'
_computing_data_collection       'P4 diffractometer software'
_computing_data_reduction        'XSCANS (Siemens, 1991)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       P4
_diffrn_measurement_method       \q/2\q
_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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3221
_diffrn_reflns_theta_max         56.74
_diffrn_reflns_theta_min         3.60
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.22
_refine_ls_abs_structure_details 'taken from the sugar substituent'
_refine_ls_abs_structure_Flack   0.70(26)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.109
_refine_ls_goodness_of_fit_obs   1.117
_refine_ls_hydrogen_treatment    'All H atoms are refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         3031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_restrained_S_obs      1.117
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_obs          0.0383
_refine_ls_shift/esd_max         0.039
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.0602P)^2^ + 0.9230P]
  where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1044
_refine_ls_wR_factor_obs         0.1033
_reflns_number_observed          2942
_reflns_number_total             3031
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            hr1054.cif
_cod_data_source_block           I
_cod_database_code               2003789