Cycloechinulin, a Trp-Ala-derived alkaloid from the fungus <i>Aspergillus ochraceus</i>
Hansen, Lars Kr.; Størmer, Fredrik C.; Petersen, Dirk; Aasen, Arne J.; Acta Crystallographica Section E 57 (2001) o909–o912; doi:10.1107/S1600536801014234

data_2200707
_publ_section_title
;
 Cycloechinulin, a Trp-Ala-derived alkaloid from the fungus
 <i>Aspergillus ochraceus</i>
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o909
_journal_page_last               o912
_journal_paper_doi               10.1107/S1600536801014234
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C20 H21 N3 O3, 0.25C H4 O'
_chemical_formula_moiety         'C20 H21 N3 O3, 0.25C H4 O'
_chemical_formula_sum            'C20.25 H22 N3 O3.25'
_chemical_formula_weight         359.41
_chemical_name_systematic        ?
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.222(2)
_cell_length_b                   16.848(2)
_cell_length_c                   15.930(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     3724.3(9)
_computing_cell_refinement       'CELLDIM in CAD4-PC Software'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction        'XCAD4 (McArdle & Higgins, 1995)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'OSCAIL (McArdle, 1993)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0276
_diffrn_reflns_av_sigmaI/netI    .1682
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14273
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        12
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .3
_refine_diff_density_max         .523
_refine_diff_density_min         -.305
_refine_ls_abs_structure_details '(Flack, 1983), 6232 Friedel pairs'
_refine_ls_abs_structure_Flack   2.7(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .826
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         13028
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      .825
_refine_ls_R_factor_all          .1767
_refine_ls_R_factor_gt           .0636
_refine_ls_shift/su_max          .121
_refine_ls_shift/su_mean         .004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1209P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .2089
_reflns_number_gt                4745
_reflns_number_total             13028
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6067.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3724.3(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2200707