Structures of <i>endo</i>- and <i>exo</i>-3-acetoxy-2,4-diethoxy-6-(2-oxo-1,3-oxazolidin-3-ylcarbonyl)-3,4-dihydro-2<i>H</i>-pyran
Pohl, E.; Herbst-Irmer, R.; Noltemeyer, M.; Schneider, C.; Tietze, L. F.; Acta Crystallographica Section C 49 (1993) 1850–1852; doi:10.1107/S0108270193004202

data_2001325
_publ_section_title
;Structures of <i>endo</i>- and
 <i>exo</i>-3-acetoxy-2,4-diethoxy-6-(2-oxo-1,3-oxazolidin-3-ylcarbonyl)-3,4-dihydro-2<i>H</i>-pyran
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1850
_journal_page_last               1852
_journal_paper_doi               10.1107/S0108270193004202
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C15 H21 N O3 . 1/2 C2 H5 O'
_chemical_formula_sum            'C16 H23.5 N O3.5'
_chemical_formula_weight         380.39
_chemical_melting_point          58
_chemical_name_systematic
;
endo 3-Acetoxy-2,4-diethoxy-6-(carbonyloxazolidin-2'-on)-3,4-dihydropyrane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.85(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.078(2)
_cell_length_b                   19.274(5)
_cell_length_c                   12.686(3)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     1925.7(8)
_computing_cell_refinement       Stoe-DIF4
_computing_data_collection       Stoe-DIF4
_computing_data_reduction        Stoe-REDU4
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990b)'
_computing_publication_material  'SHELXL-92 (Sheldrick, 1992)'
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1992)'
_computing_structure_solution    'SHELXS-90 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'Stoe-Siemens AED four-circle'
_diffrn_measurement_method       'Profile data from 2\q/\w'
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4761
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         .331
_refine_diff_density_min         -.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.062
_refine_ls_goodness_of_fit_obs   1.060
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3372
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      1.069
_refine_ls_restrained_S_obs      1.066
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_obs          0.0482
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[s^2^(F~o~^2^)+(0.0627P)^2^+1.1712P]
where P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1326
_refine_ls_wR_factor_obs         0.1195
_reflns_number_observed          2805
_reflns_number_total             3373
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na1040.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2001325