7-(Hydroxymethyl)-2-(1-hydroxy-1-methylethyl)-4-methoxy-2,3-dihydro-5<i>H</i>-furo[3,2-<i>g</i>]chromen-5-one methanol hemisolvate
Ru Li; Pu Liu; Yu-Mei Gao; Lin-Lin Qin; Hua-Ning Yu; Acta Crystallographica Section E 64 (2008) o202–o202; doi:10.1107/S1600536807063763

data_2217062
_publ_section_title
;7-(Hydroxymethyl)-2-(1-hydroxy-1-methylethyl)-4-methoxy-2,3-dihydro-5<i>H</i>-furo[3,2-<i>g</i>]chromen-5-one
 methanol hemisolvate
;
_journal_coeditor_code           GG2062
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o202
_journal_page_last               o202
_journal_paper_doi               10.1107/S1600536807063763
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C16 H18 O6 , 0.5C H4 O'
_chemical_formula_moiety         'C16 H18 O6 , 0.5C H4 O'
_chemical_formula_sum            'C16.5 H20 O6.5'
_chemical_formula_weight         322.33
_chemical_name_systematic
;
7-(Hydroxymethyl)-2-(1-hydroxy-1-methylethyl)-4-methoxy-2,3-dihydro-5H-
furo[3,2-g]chromen-5-one methanol hemisolvate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.600(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4092(14)
_cell_length_b                   13.4176(19)
_cell_length_c                   12.6903(18)
_cell_measurement_reflns_used    3898
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.64
_cell_volume                     1601.5(4)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_sigmaI/netI    0.031
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9210
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.210
_refine_ls_abs_structure_details 'none, Friedel pairs merged'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         3408
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0592P)^2^+0.2147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                2556
_reflns_number_total             3408
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2062.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2217062
_cod_database_fobs_code          2217062