(±)-3α,5α-Bis(methoxycarbonyl)-3β-methyl-6α-phenyltetrahydro-2<i>H</i>-pyran-2-one
Fallon, G. D.; Lawrence, R. M.; Perlmutter, P.; Acta Crystallographica Section C 52 (1996) 2067–2069; doi:10.1107/S0108270196002089

data_2005309
_publ_section_title
(+-)-3\a,5\a-Bis(methoxycarbonyl)-3\b-methyl-6\a-phenyltetrahydro-2<i>H</i>-pyran-2-one
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2067
_journal_page_last               2069
_journal_paper_doi               10.1107/S0108270196002089
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C16 H18 O6'
_chemical_formula_moiety         'C16 H18 O6'
_chemical_formula_sum            'C16 H18 O6'
_chemical_formula_weight         306.3
_chemical_name_systematic
;
(3\a,3a\b,5\a,6\a)-(+/-)-3,5-Bis-(methoxycarbonyl)-3a-methyl-6-phenyl
tetrahydro-2H-pyran-2-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.3(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.663(2)
_cell_length_b                   10.187(2)
_cell_length_c                   27.703(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     3215.9(16)
_computing_cell_refinement       'Philips PW1100 software'
_computing_data_collection       'Philips PW1100 software'
_computing_data_reduction        'Philips PW1100 software'
_computing_publication_material  TEXSAN
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1985, 1992)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       \q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  4.14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5207
_diffrn_reflns_theta_max         60.0
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        <4
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'De Meulenaer & Tompa (1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_density_meas      1.26(1)
_exptl_crystal_description       tabular
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.584
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2216
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0677
_refine_ls_shift/esd_max         0.0006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0628
_reflns_number_observed          2216
_reflns_number_total             4775
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            ta1078.cif
_cod_data_source_block           sm112
_cod_original_cell_volume        3216(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005309