The potent anticancer compound ecteinascidin-743 (ET-743) as its 2-propanol disolvate
Sainz-Diaz, C. Ignacio; Manzanares, Ignacio; Francesch, Andres; Garcia-Ruiz, Juanma; Acta Crystallographica Section C 59 (2003) o197–o198; doi:10.1107/S0108270103003676

data_2013254
_publ_section_title
;
 The potent anticancer compound ecteinascidin-743 (ET-743) as its
 2-propanol disolvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o197
_journal_page_last               o198
_journal_paper_doi               10.1107/S0108270103003676
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C39 H43 N3 O11 S, 2C3 H8 O'
_chemical_formula_moiety         'C39 H43 N3 O11 S, 2C3 H8 O'
_chemical_formula_sum            'C45 H59 N3 O13 S'
_chemical_formula_weight         882.01
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0161(13)
_cell_length_b                   13.2290(14)
_cell_length_c                   26.496(3)
_cell_measurement_reflns_used    115
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     4562.3(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker (1997)'
_computing_data_reduction        'SAINT (Bruker (1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1999b)'
_computing_publication_material
'WinGX (Farrugia, 1999a) and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_max 0.92
_diffrn_measurement_device       'Bruker SMART CCD 1K'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            14784
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         3.54
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.27
_refine_ls_abs_structure_details 'Flack (1983), 2697 Friedel pairs'
_refine_ls_abs_structure_Flack   0.10(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         13297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0345P)^2^+1.7941P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1317
_reflns_number_gt                3827
_reflns_number_total             7901
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa1005.cif
_cod_data_source_block           I
_cod_database_code               2013254