8,8'-Methylenebis(7,10-dihydroxy-1,3,6,6-tetramethyl-3,4-dihydro-1<i>H</i>-benzo[<i>g</i>]isochromen-9-one)
Hoong-Kun Fun; Nawong Boonnak; Suchada Chantrapromma; Acta Crystallographica Section E 63 (2007) o2317–o2318; doi:10.1107/S160053680701611X

data_2213561
_publ_section_title
8,8'-Methylenebis(7,10-dihydroxy-1,3,6,6-tetramethyl-3,4-dihydro-1<i>H</i>-benzo[<i>g</i>]isochromen-9-one)
_journal_coeditor_code           SJ2275
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2317
_journal_page_last               o2318
_journal_paper_doi               10.1107/S160053680701611X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C35 H40 O8'
_chemical_formula_moiety         'C35 H40 O8'
_chemical_formula_sum            'C35 H40 O8'
_chemical_formula_weight         588.67
_chemical_name_common
;
8-[(7,10-dihydroxy-1,3,6,6-tetramethyl-9-oxo-3,4,6,9-tetrahydro-1H-
benzo[g]isochromen-8-yl)methyl]-7,10-dihydroxy-1,3,6,6-tetramethyl-1,3,4,6-
tetrahydro-9H-benzo[g]isochromen-9-one
;
_chemical_name_systematic
;
8,8'-Methylenebis(7,10-dihydroxy-1,3,6,6-tetramethyl-3,4-dihydro-1H-
benzo[g]isochromen-9-one)
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4385(11)
_cell_length_b                   8.4385(11)
_cell_length_c                   42.901(6)
_cell_measurement_reflns_used    2260
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.46
_cell_volume                     3054.9(7)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 2003)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Siemens SMART CCD area-detector
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            18799
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9726
_exptl_absorpt_correction_T_min  0.9550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         2260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+0.7147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                2063
_reflns_number_total             2260
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2275.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 'Tetragonal' changed to 'tetragonal'
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_database_code               2213561
_cod_database_fobs_code          2213561