The <i>O</i>,<i>O</i>'-diacetyl (<i>R</i>,<i>R</i>)-hydrogentartrate ester of (<i>R</i>)-pantolactone monohydrate
Zachara, Janusz; Madura, Izabela D.; Bernaś, Urszula; Synoradzki, Ludwik; Acta Crystallographica Section E 63 (2007) o3210–o3210; doi:10.1107/S1600536807027328

data_2214305
_publ_section_title
;
 The <i>O</i>,<i>O</i>'-diacetyl (<i>R</i>,<i>R</i>)-hydrogentartrate
 ester of (<i>R</i>)-pantolactone monohydrate
;
_journal_coeditor_code           LH2408
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3210
_journal_page_last               o3210
_journal_paper_doi               10.1107/S1600536807027328
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H18 O10, H2 O'
_chemical_formula_moiety         'C14 H18 O10, H2 O'
_chemical_formula_sum            'C14 H20 O11'
_chemical_formula_weight         364.30
_chemical_melting_point          188.0
_chemical_name_common
;
(R)-pantolactone-O,O'-diacetyl-(R,R)-hydrogentartrate monohydrate
O,O'-diacetyl-(R,R)-hydrogentartrate-(R)-3,3-dimethylbutyrolakton-2-yl
monohydrate
O,O'-diacetyl-(R,R)-hydrogentartrate ester of (R)-pantolactone
monohydrate
;
_chemical_name_systematic
;
(1R,2R)-1-carboxy-2-[(3R)-4,4-dimethyl-2-oxotetrahydrofuran-3-
yloxycarbonyl]ethane-1,2-diyl diacetate monohydrate
;
_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'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2882(15)
_cell_length_b                   12.905(3)
_cell_length_c                   16.544(4)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      14
_cell_volume                     1769.5(7)
_computing_cell_refinement       'P3/P4-PC Software'
_computing_data_collection       'P3/P4-PC Software (Siemens, 1991)'
_computing_data_reduction        'XDISK (Siemens, 1991)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
;
SHELXL97 and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens P3'
_diffrn_measurement_method       'profile data from \w--2\q'
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4027
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        4.56
_diffrn_standards_interval_count 70
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.118
_refine_diff_density_min         -0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         1804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0494P)^2^+0.1825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                1602
_reflns_number_total             1804
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2408.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_hbond_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (7
times).

'_geom_hbond_publ_flag' value 'NO' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_hbond_publ_flag' value 'YES' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (7
times).

'_geom_hbond_publ_flag' value 'NO' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2214305
_cod_database_fobs_code          2214305