UCS1025A and B, New Antitumor Antibiotics from the FungusAcremoniumSpecies
Agatsuma, Tsutomu; Akama, Tsutomu; Nara, Shinji; Matsumiya, Shigeki; Nakai, Ryuichiro; Ogawa, Harumi; Otaki, Shizuo; Ikeda, Shun-ichi; Saitoh, Yutaka; Kanda, Yutaka; Organic Letters 4 (2002) 4387–; doi:10.1021/ol026923b

data_1507479
_publ_section_title
;
 UCS1025A and B, New Antitumor Antibiotics from the
 FungusAcremoniumSpecies
;
_journal_issue                   25
_journal_name_full               'Organic Letters'
_journal_page_first              4387
_journal_paper_doi               10.1021/ol026923b
_journal_volume                  4
_journal_year                    2002
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C20 H25 N O5, H2 O'
_chemical_formula_sum            'C20 H27 N O6'
_chemical_formula_weight         377.43
_chemical_name_common            'UCS1025A monohydrate'
_chemical_name_systematic
; 
(2aR,7aS,7bR)-7-{[(4aS,5S,6S,8aR)-1,2,3,4,4a,5,6,8a-Octahydro-
6-methylnaphthalene-5-yl]-hydroxymethylene}-2,2a,3,4,6,7,7a,7b-octahydro-
7b-hydroxy-furo[2,3,4-gh]pyrrolizine-2,6-dione monohydrate 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-93 with manual modification'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.762(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1716(13)
_cell_length_b                   6.2714(7)
_cell_length_c                   19.602(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      25.80
_cell_measurement_theta_min      13.40
_cell_volume                     2110.8(4)
_computing_cell_refinement       'CAD4/PC V1.1 (Kretschmar, 1992)'
_computing_data_collection       'CAD4/PC V1.1 (Kretschmar, 1992)'
_computing_data_reduction
'CAD4 SDP-PLUS (B. A. Frenz & Associates & Enraf-Nonius, 1988)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material
'SHELXL-93 (Sheldrick, 1993) and PARST95 (Nardelli, 1983, 1995)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution
'PATSEE (Egert & Sheldrick, 1985) and SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2518
_diffrn_reflns_theta_max         50.02
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%
'0.55 for the first data set and 8.74 for the second data set'
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_description       needle
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.35(108)
_refine_ls_extinction_coef       0.0025(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.088
_refine_ls_goodness_of_fit_obs   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         2428
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.087
_refine_ls_restrained_S_obs      1.186
_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_obs          0.1177
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2387P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3221
_refine_ls_wR_factor_obs         0.2792
_reflns_number_observed          1673
_reflns_number_total             2428
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ol026923bsi20021029_094314.cif
_cod_data_source_block           1b_H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2387P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.2387P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2110.7(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1507479