Structure of a keto derivative of 9,11-dihydrogracilin A
Puliti, R.; Fontana, A.; Cimino, G.; Mattia, C. A.; Mazzarella, L.; Acta Crystallographica Section C 49 (1993) 1373–1376; doi:10.1107/S0108270193001003

data_2001544
_publ_section_title
;
 Structure of a keto derivative of 9,11-dihydrogracilin A
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1373
_journal_page_last               1376
_journal_paper_doi               10.1107/S0108270193001003
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C21 H32 O6'
_chemical_formula_weight         380.49
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.9122(8)
_cell_length_b                   13.788(2)
_cell_length_c                   19.150(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      24
_cell_measurement_theta_min      20
_cell_volume                     2089.1(6)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2445
_diffrn_reflns_theta_max         74
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.21
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.22
_refine_ls_extinction_coef       9.3E-7(5)
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   0.22
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     245
_refine_ls_number_reflns         1555
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~) + (0.03F~o~)^2^ + 3] (Killean & Lawrence, 1969)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          1555
_reflns_number_total             2419
_reflns_observed_criterion       I>=2.5\s(I)
_cod_data_source_file            na1024.cif
_cod_data_source_block           na1024_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F~o~) + (0.03F~o~)^2^
+ 3] (Killean & Lawrence, 1969)' 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^(F~o~) + (0.03F~o~)^2^ + 3] (Killean &
Lawrence, 1969)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2089.2(9)
_cod_database_code               2001544