Crystal structure of (5<i>R</i>)-5-[(1<i>S</i>)-1,2-dihydroxyethyl]-4-methoxy-3-phenyl-2,5-dihydrofuran-2-one
Kote, Santosh R.; Thopate, Shankar R.; Gupta, Sushil K.; Butcher, Ray J.; Acta Crystallographica Section E 70 (2014) o1141–o1142; doi:10.1107/S1600536814021370

data_2240047
_publ_section_title
;
 Crystal structure of
 (5<i>R</i>)-5-[(1<i>S</i>)-1,2-dihydroxyethyl]-4-methoxy-3-phenyl-2,5-dihydrofuran-2-one
;
_journal_coeditor_code           LH5729
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1141
_journal_page_last               o1142
_journal_paper_doi               10.1107/S1600536814021370
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C13 H14 O5'
_chemical_formula_moiety         'C13 H14 O5'
_chemical_formula_sum            'C13 H14 O5'
_chemical_formula_weight         250.24
_chemical_name_systematic
(5<i>R</i>)-5-[(1<i>S</i>)-1,2-dihydroxyethyl]-4-methoxy-3-phenyl-2,5-dihydrofuran-2-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_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
_cell_angle_beta                 93.268(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.5110(5)
_cell_length_b                   4.9298(3)
_cell_length_c                   16.6625(16)
_cell_measurement_reflns_used    613
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4124
_cell_measurement_theta_min      3.5457
_cell_volume                     615.97(8)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2011)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2011)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014/6 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Agilent Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8346
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.246
_diffrn_reflns_theta_min         3.553
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Agilent, 2011)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             264
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .08
_refine_diff_density_max         0.129
_refine_diff_density_min         -0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1243
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1409
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0390P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                655
_reflns_number_total             1243
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5729sup1.cif
_cod_data_source_block           I
_cod_database_code               2240047
_cod_database_fobs_code          2240047
_shelx_hkl_checksum              89422
_shelx_res_checksum              88347
_shelxl_version_number           2014/6