8α-Hydroxy-11α,13-dihydrozaluzanin C
Kakuda, Hiroko; Helal, Amr M.; Nakamura, Norio; Hattori, Masao; Acta Crystallographica Section C 54 (1998) 113–114; doi:10.1107/S0108270197012924

data_2006946
_publ_section_title
;
 8\a-Hydroxy-11\a,13-dihydrozaluzanin C
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              113
_journal_page_last               114
_journal_paper_doi               10.1107/S0108270197012924
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C15 H20 O4 '
_chemical_formula_moiety         'C15 H20 O4 '
_chemical_formula_sum            'C15 H20 O4'
_chemical_formula_weight         264.32
_chemical_melting_point          442
_chemical_name_common            ' 8\a-Hydroxy-11\a,13-dihydrozaluzanin C'
_chemical_name_systematic
; Decahydro-4,8-dihydroxy-3-methyl-6,9-
bis(methylene)-azuleno[4,5-b]furan-2(3H)-one
;
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.221(4)
_cell_length_b                   9.221(4)
_cell_length_c                   14.006(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      10.2
_cell_volume                     1031.3(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics
' ORTEPII (Johnson, 1976), CHARON (Lauher, 1989)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1780
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        0.68
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             426.00
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.920
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1636
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.919
_refine_ls_restrained_S_obs      0.925
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          -0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^]
where P = (Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1466
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                1150
_reflns_number_total             1636
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1327.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1031.4(9)
_cod_original_sg_symbol_Hall     'P 32 '
_cod_original_sg_symbol_H-M      'P 32 '
_cod_original_formula_sum        'C15 H20 O4 '
_cod_database_code               2006946