(3<i>S</i>)-4,4-Dimethyl-2-oxotetrahydrofuran-3-yl (2<i>S</i>)-2-(1,4-Benzodioxin-6-yl)propionate
M. Teresa Vázquez,; M. Dolors Pujol; Xavier Solans; Acta Crystallographica Section C 54 (1998) 428–430; doi:10.1107/S0108270197015618

data_2007101
_publ_contact_author
;
   Dr. Xavier Solans
   Dpto. de Cristal.lografia, Mineralogia i Dip\`osits Minerals
   Universitat de Barcelona
   Marti i Franqu\`es s/n
   E-08028 Barcelona
   Spain
;
_publ_section_title
;
 (3<i>S</i>)-4,4-Dimethyl-2-oxotetrahydrofuran-3-yl
 (2<i>S</i>)-2-(1,4-Benzodioxin-6-yl)propionate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              428
_journal_page_last               430
_journal_paper_doi               10.1107/S0108270197015618
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     C17H18O6
_chemical_formula_moiety         C17H18O6
_chemical_formula_structural     C17H18O6
_chemical_formula_sum            'C17 H18 O6'
_chemical_formula_weight         318.32
_chemical_name_systematic
;(3R)-4,5-dihydro-4,4-dimethyl-3(1H)-2-oxofuran-3-yl(2S)-2-(2,3-dihydro
 -1,4-benzodioxin-6-yl)propionate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.094(4)
_cell_length_b                   9.717(2)
_cell_length_c                   6.325(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      12
_cell_volume                     1603.7(7)
_computing_cell_refinement       CAD-4/PC
_computing_data_collection       'CAD-4/PC (Kretschmar, 1996)'
_computing_data_reduction        'CFEO (Solans, 1978)'
_computing_molecular_graphics    'ORTEP (Brueggemann & Schmid, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2683
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.168
_refine_ls_extinction_coef       0.020(4)
_refine_ls_extinction_method     SHELXL93_(Sheldrick,_1993)
_refine_ls_goodness_of_fit_all   0.949
_refine_ls_goodness_of_fit_obs   1.104
_refine_ls_hydrogen_treatment    H_atoms:_see_below
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2664
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.911
_refine_ls_restrained_S_obs      1.100
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_obs          .0491
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0688P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1593
_refine_ls_wR_factor_obs         .1086
_reflns_number_observed          1022
_reflns_number_total             2683
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ln1022.cif
_cod_data_source_block           far43
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0688P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0688P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        C17H18O6
_cod_database_code               2007101