β-Zearalenol Sesquihydrate
Panneerselvam, K.; Rudiño-Piñera, E.; Soriano-García, M.; Acta Crystallographica Section C 52 (1996) 1995–1997; doi:10.1107/S0108270196006415

data_2005267
_publ_section_title
;
 \b-Zearalenol Sesquihydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1995
_journal_page_last               1997
_journal_paper_doi               10.1107/S0108270196006415
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C18 H24 O5, 1.5H2 O'
_chemical_formula_moiety         'C18 H27 O6'
_chemical_formula_sum            'C18 H27 O6.5'
_chemical_formula_weight         347.4
_chemical_melting_point          146-148^o^C
_chemical_name_systematic
;
\b-zearalenol sesquihydrate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                94.89(1)
_cell_angle_beta                 103.94(2)
_cell_angle_gamma                113.36(2)
_cell_formula_units_Z            2
_cell_length_a                   8.398(2)
_cell_length_b                   9.858(2)
_cell_length_c                   12.781(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      20
_cell_volume                     923.2(4)
_computing_cell_refinement       'XSCANS (Siemens, 1991)'
_computing_data_collection       'P4 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       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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2930
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         3.64
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.25
_exptl_crystal_density_meas      1.249
_exptl_crystal_density_method    'flotation in benzene/chloroform solution'
_exptl_crystal_description       reactangular
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.125
_refine_diff_density_min         -0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         2930
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.067
_refine_ls_restrained_S_obs      1.069
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_obs          0.0342
_refine_ls_shift/esd_max         0.021
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0670P)^2^ + 0.0331P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0910
_refine_ls_wR_factor_obs         0.0886
_reflns_number_observed          2804
_reflns_number_total             2930
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1204.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C18 H27 O6.50'
_cod_database_code               2005267