The Cyclic Depsipeptide Backbone of the Didemnins
Mayer, S. C.; Carroll, P. J.; Joullié, M. M.; Acta Crystallographica Section C 51 (1995) 1609–1614; doi:10.1107/S0108270194013405

data_2003767
_publ_section_title
;
 The Cyclic Depsipeptide Backbone of the Didemnins
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1609
_journal_page_last               1614
_journal_paper_doi               10.1107/S0108270194013405
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'MeOH evaporation'
_chemical_formula_moiety         'C42 H66 Br N5 O11, H2 O'
_chemical_formula_sum            'C42 H68 Br N5 O12'
_chemical_formula_weight         914.95
_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_type_scat_source           'MolEN (Fair, 1990)'
_cell_angle_alpha                90.
_cell_angle_beta                 97.64(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   13.663(4)
_cell_length_b                   15.342(3)
_cell_length_c                   23.557(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      32.8
_cell_measurement_theta_min      11.5
_cell_volume                     4894(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9007
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        18.0
_diffrn_standards_interval_time  58.33
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.627
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.49
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     558
_refine_ls_number_reflns         5138
_refine_ls_R_factor_obs          0.065
_refine_ls_shift/esd_max         0.11
_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         0.077
_reflns_number_observed          5138
_reflns_number_total             8610
_reflns_observed_criterion       F^2^>3\s(F^2^)
_cod_data_source_file            cr1144.cif
_cod_data_source_block           cr1144a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-11-30

 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-08

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        4894(4)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2003767