(1<i>R</i>,3<i>R</i>,4<i>R</i>,6<i>S</i>)-4-(7-Methoxy-2-oxo-2<i>H</i>-chromen-6-yl)-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl acetate
Phakhodee, Wong; Laphookhieo, Surat; Prior, Timothy John; Rujiwatra, Apinpus; Acta Crystallographica Section E 68 (2012) o3421–o3422; doi:10.1107/S1600536812047617

data_2236831
_publ_section_title
;
 (1<i>R</i>,3<i>R</i>,4<i>R</i>,6<i>S</i>)-4-(7-Methoxy-2-oxo-2<i>H</i>-chromen-6-yl)-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl
 acetate
;
_journal_coeditor_code           BX2427
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3421
_journal_page_last               o3422
_journal_paper_doi               10.1107/S1600536812047617
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H16 O7'
_chemical_formula_moiety         'C17 H16 O7'
_chemical_formula_sum            'C17 H16 O7'
_chemical_formula_weight         332.31
_chemical_name_common
;
acetyldihydromicromylin A
;
_chemical_name_systematic
;
(1<i>R</i>,3<i>R</i>,4<i>R</i>,6<i>S</i>)-4-(7-Methoxy-2-oxo-2<i>H</i>-
chromen-6-yl)-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl acetate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.970(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.4825(16)
_cell_length_b                   6.9213(9)
_cell_length_c                   11.0212(18)
_cell_measurement_reflns_used    3003
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      1.86
_cell_volume                     795.3(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2007)'
_computing_publication_material
'publCIF (Westrip, 2010) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4381
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.640
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.239
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2123
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0701P)^2^+0.1456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                1692
_reflns_number_total             2123
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bx2427.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2236831
_cod_database_fobs_code          2236831