Methyl 6-methoxygambogate
Wenyuan Liu; Feng Feng; Xiaobing Wang; Qinglong Guo; Qidong You; Acta Crystallographica Section E 63 (2007) o4319–o4319; doi:10.1107/S1600536807049537

data_2215782
_publ_section_title
;
 Methyl 6-methoxygambogate
;
_journal_coeditor_code           BQ2036
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4319
_journal_page_last               o4319
_journal_paper_doi               10.1107/S1600536807049537
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C40 H48 O8'
_chemical_formula_moiety         'C40 H48 O8'
_chemical_formula_sum            'C40 H48 O8'
_chemical_formula_weight         656.78
_chemical_name_systematic
;
Methyl 6-methoxygambogate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.322(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.865(3)
_cell_length_b                   17.017(7)
_cell_length_c                   13.711(6)
_cell_measurement_reflns_used    2245
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.472
_cell_measurement_theta_min      2.396
_cell_volume                     1769.8(13)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material
'SHELXTL (Bruker, 2000) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8951
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.475
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         3235
_refine_ls_number_restraints     125
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0745P)^2^+0.3642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1525
_reflns_number_gt                2055
_reflns_number_total             3235
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2036.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2215782
_cod_database_fobs_code          2215782