Structure of ascidiacyclamide as the ethanol water solvate, a cytotoxic cyclic peptide from <i>Ascidian</i>
In, Y.; Doi, M.; Inoue, M.; Ishida, T.; Acta Crystallographica Section C 50 (1994) 2015–2017; doi:10.1107/S0108270194000685

data_2010239
_publ_section_title
;
 Structure of ascidiacyclamide as the ethanol water solvate, a
 cytotoxic cyclic peptide from <i>Ascidian</i>
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2015
_journal_page_last               2017
_journal_paper_doi               10.1107/S0108270194000685
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C36 H52 N8 O6 S2,C2 H5 O H,H2 O'
_chemical_formula_sum            'C38 H60 N8 O8 S2'
_chemical_formula_weight         821.073
_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                 99.950(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   14.360(2)
_cell_length_b                   13.369(2)
_cell_length_c                   12.905(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      21.5
_cell_measurement_theta_min      18.4
_cell_volume                     2440.2(6)
_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  0.018
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2201
_diffrn_reflns_theta_max         62
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.374
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_meas      1.115
_exptl_crystal_description       plates
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.285
_refine_ls_number_parameters     264
_refine_ls_number_reflns         1828
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         0.52
_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         0.080
_reflns_number_observed          1960
_reflns_number_total             2021
_reflns_observed_criterion       F>2\s(F)
_cod_data_source_file            as1088.cif
_cod_data_source_block           as1088a
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10

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        2440.2(5)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2010239