(3<i>R</i>*)-Methyl 3-[(2<i>S</i>*)-4,6-dimethoxy-2-(4-methoxyphenyl)-3-oxo-2,3-dihydro-1-benzofuran-2-yl]-2-methoxycarbonyl-3-phenylpropionate
Wang, Xian-You; Li, Nan; Ma, Yong-Qiang; Qin, Zhao-Hai; Acta Crystallographica Section E 65 (2009) o2893–; doi:10.1107/S1600536809042196

data_2223700
_publ_section_title
;(3<i>R</i>*)-Methyl
 3-[(2<i>S</i>*)-4,6-dimethoxy-2-(4-methoxyphenyl)-3-oxo-2,3-dihydro-1-benzofuran-2-yl]-2-methoxycarbonyl-3-phenylpropionate
;
_journal_coeditor_code           CV2618
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2893
_journal_paper_doi               10.1107/S1600536809042196
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C29 H28 O9'
_chemical_formula_moiety         'C29 H28 O9'
_chemical_formula_sum            'C29 H28 O9'
_chemical_formula_weight         520.51
_chemical_name_systematic
;
(3<i>R</i>*)-Methyl 3-[(2<i>S</i>*)-4,6-dimethoxy-2-(4-methoxyphenyl)-
3-oxo-2,3-dihydro-1-benzofuran-2-yl]-2-methoxycarbonyl-3-phenylpropionate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.838(5)
_cell_angle_beta                 86.976(5)
_cell_angle_gamma                77.097(5)
_cell_formula_units_Z            2
_cell_length_a                   6.901(5)
_cell_length_b                   10.478(5)
_cell_length_c                   18.467(5)
_cell_measurement_reflns_used    21851
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      72.1284
_cell_measurement_theta_min      2.4265
_cell_volume                     1281.1(12)
_computing_cell_refinement
'<i>CrysAlis RED</i> (Oxford Diffraction, 2009)'
_computing_data_collection
'<i>CrysAlis CCD</i> (Oxford Diffraction, 2009)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 15.9149
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0086
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24595
_diffrn_reflns_theta_full        70.06
_diffrn_reflns_theta_max         70.06
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_T_max  0.7639
_exptl_absorpt_correction_T_min  0.7307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis Pro</i>; Oxford Diffraction, 2009).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.453
_refine_ls_extinction_coef       0.0365(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         4811
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+0.6245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                4581
_reflns_number_total             4811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cv2618.cif
_cod_data_source_block           I
_cod_database_code               2223700
_cod_database_fobs_code          2223700