Crystal structure of 12a-hydroxy-2,3,9-trimethoxy-12-oxo-6,6a,12,12a-tetrahydrochromeno[3,4-b]chromen-11-yl 4-methylbenzenesulfonate, C26H24O10S
Pitiporn Chimsook; Thapong Teerawatananond; Nattaya Ngamrojanavanich; Nongnuj Muangsin; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 374–; doi:

data_8102718
_publ_section_title
;
 Crystal structure of
 12a-hydroxy-2,3,9-trimethoxy-12-oxo-6,6a,12,12a-tetrahydrochromeno[3,4-b]chromen-11-yl
 4-methylbenzenesulfonate, C26H24O10S
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              374
_journal_volume                  225
_journal_year                    2010
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C26 H24 O10 S'
_chemical_formula_sum            'C26 H24 O10 S'
_chemical_formula_weight         528.51
_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_date             2010-02-23T20:56:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2010-03-28 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 105.4800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.4239(4)
_cell_length_b                   16.9458(6)
_cell_length_c                   8.8568(4)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.44
_cell_measurement_theta_min      2.39
_cell_volume                     1218.44(9)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    "'SHELXS (Sheldrick, 1997)"
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         Mo
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9141
_diffrn_reflns_theta_full        31.85
_diffrn_reflns_theta_max         31.85
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.188
_refine_ls_abs_structure_details 'Flack H D (1983), 2750 Friedel pairs'
_refine_ls_abs_structure_Flack   0.13(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4167
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0576P)^2^+0.0845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                3552
_reflns_number_total             4167
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2997.cff
_cod_data_source_block           movestr
_cod_original_sg_symbol_H-M      P21
_cod_database_code               8102718