Patellamide A, a cytotoxic cyclic peptide from the ascidian <i>Lissoclinum patella</i>
In, Y.; Doi, M.; Inoue, M.; Ishida, T.; Hamada, Y.; Shioiri, T.; Acta Crystallographica Section C 50 (1994) 432–434; doi:10.1107/S010827019300811X

data_2009519
_publ_section_title
;
 Patellamide A, a cytotoxic cyclic peptide from the ascidian
 <i>Lissoclinum patella</i>
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              432
_journal_page_last               434
_journal_paper_doi               10.1107/S010827019300811X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C35 H49 N8 O6 S2 , C1 H3 O1 H1 , H2 O1'
_chemical_formula_sum            'C36 H55 N8 O8 S2'
_chemical_formula_weight         792.01
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 102.72(6)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   15.773(9)
_cell_length_b                   12.402(15)
_cell_length_c                   12.989(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      27
_cell_measurement_theta_min      21
_cell_volume                     2479(4)
_diffrn_measurement_device       'Rigaku AFC-5'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2342
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_description       plates
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.7885
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     266
_refine_ls_number_reflns         1839
_refine_ls_R_factor_obs          0.064
_refine_ls_shift/esd_max         0.84
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.088
_reflns_number_observed          1852
_reflns_number_total             2231
_reflns_observed_criterion       F>=2\s(F)
_cod_data_source_file            as1063.cif
_cod_data_source_block           as1063_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2478.(4)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2009519