3,4,5,6,9,10-Hexahydro-14,16-dihydroxy-3-methyl-1<i>H</i>-2-benzoxacyclotetradecin-1,7(8<i>H</i>)-dione (Zearalenone)
Panneerselvam, K.; Rudiño-Piñera, E.; Soriano-García, M.; Acta Crystallographica Section C 52 (1996) 3095–3097; doi:10.1107/S0108270196011055

data_2005782
_publ_section_title
;3,4,5,6,9,10-Hexahydro-14,16-dihydroxy-3-methyl-1<i>H</i>-2-benzoxacyclotetradecin-1,7(8<i>H</i>)-dione
 (Zearalenone)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3095
_journal_page_last               3097
_journal_paper_doi               10.1107/S0108270196011055
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C18 H22 O5'
_chemical_formula_moiety         'C18 H22 O5'
_chemical_formula_sum            'C18 H22 O5'
_chemical_formula_weight         318.36
_chemical_melting_point          .437E-305
_chemical_name_systematic
;
Zearalenone
;
_space_group_IT_number           4
_symmetry_cell_setting           'monoclinic (b axis)'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.
_cell_angle_beta                 98.33(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   5.202(1)
_cell_length_b                   16.329(5)
_cell_length_c                   9.745(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      20
_cell_volume                     819.0(7)
_computing_cell_refinement       'XSCANS (Siemens, 1992)'
_computing_data_collection       'P4 Diffractometer Software'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1415
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         4.59
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      1.294
_exptl_crystal_density_method    'flotation in benzene/bromoform solution'
_exptl_crystal_description       needle
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.165
_refine_ls_abs_structure_Flack   -0.1(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.166
_refine_ls_goodness_of_fit_obs   1.287
_refine_ls_hydrogen_treatment
;
H atoms were refined with a constant isotropic displacement parameter
of 0.08\%A^2^
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         1262
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.165
_refine_ls_restrained_S_obs      1.287
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_obs          0.0503
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + 0.3473P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0852
_refine_ls_wR_factor_obs         0.0800
_reflns_number_observed          969
_reflns_number_total             1262
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1200.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2005782