(1<i>S</i>,2<i>S</i>,3<i>R</i>,4<i>S</i>,5<i>R</i>,7<i>S</i>,8<i>S</i>,10<i>R</i>,13<i>S</i>)-2-Debenzoyl-10-deacetyl-2-(3-fluorobenzoyl)-7,10-bis(2,2,2-trichloroethoxycarbonyl)baccatin III ethyl acetate monosolvate monohydrate
Zhang, Chen; Xie, Cheng; Chang, Jun; Lu, Hong-Fu; Sun, Xun; Acta Crystallographica Section E 67 (2011) o547–; doi:10.1107/S1600536811002790

data_2229564
_publ_section_title
;
 (1<i>S</i>,2<i>S</i>,3<i>R</i>,4<i>S</i>,5<i>R</i>,7<i>S</i>,8<i>S</i>,10<i>R</i>,13<i>S</i>)-2-Debenzoyl-10-deacetyl-2-(3-fluorobenzoyl)-7,10-bis(2,2,2-trichloroethoxycarbonyl)baccatin
 III ethyl acetate monosolvate monohydrate
;
_journal_coeditor_code           ZS2080
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o547
_journal_paper_doi               10.1107/S1600536811002790
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C35 H37 Cl6 F O14, C4 H8 O2, H2 O1'
_chemical_formula_moiety         'C35 H37 Cl6 F O14, C4 H8 O3, H2 O1'
_chemical_formula_sum            'C39 H47 Cl6 F O17'
_chemical_formula_weight         1019.47
_chemical_melting_point_gt       495
_chemical_melting_point_lt       497
_chemical_name_common
;
12b-acetoxy-12-(3-fluorobenzoyloxy)-4,6-bis(2,2,2-trichloroethoxycarbonyl)-
1,2a,3,4,4a,6,9,10,11,12,12a,12b-decahydro-9,11-dihydroxy-4a,8,13,13-
tetramethyl-7,11-methano-5<i>H</i>-cyclodeca[3,4]benz[1,2-<i>b</i>]oxet-5-one
monohydrate ethyl acetate monosolvate
;
_chemical_name_systematic
;
(1<i>S</i>,2<i>S</i>,3<i>R</i>,4<i>S</i>,5<i>R</i>,7<i>S</i>,8<i>S</i>,
10<i>R</i>,13<i>S</i>)-2-Debenzoyl-10-deacetyl-2-(3-fluorobenzoyl)-7,10-
bis(2,2,2-trichloroethoxycarbonyl)baccatin III monohydrate ethyl acetate
monosolvate
;
_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                   14.7037(11)
_cell_length_b                   16.6601(12)
_cell_length_c                   18.9258(14)
_cell_measurement_reflns_used    4411
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      38.309
_cell_measurement_theta_min      4.951
_cell_volume                     4636.2(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT Bruker, 2001)'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0765
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25522
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.314
_exptl_crystal_size_min          0.286
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.321
_refine_ls_abs_structure_details 'Flack (1983), 4052 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         9094
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0513P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                6096
_reflns_number_total             9094
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2080.cif
_cod_data_source_block           I
_cod_database_code               2229564
_cod_database_fobs_code          2229564