Ethyl (3<i>S</i>)-3-[(3a<i>R</i>,5<i>R</i>,6<i>S</i>,6a<i>R</i>)-6-hydroxy-2,2-dimethyltetrahydrofuro[4,5-<i>d</i>][1,3]dioxol-5-yl]-3-{(3<i>S</i>)-3-[(3a<i>R</i>,5<i>R</i>,6<i>S</i>,6a<i>R</i>)-6-hydroxy-2,2-dimethyltetrahydrofuro[4,5-<i>d</i>][1,3]dioxol-5-yl]-5-oxoisoxazolidin-2-yl}propanoate chloroform monosolvate
Amaro Hernández, Aldo Guillermo; Rodríguez Tzompantzi, Tomasa; Dávila García, Álvaro; Meza-León, Rosa Luisa; Bernès, Sylvain; IUCrData 5 (2020) x200788–; doi:10.1107/S2414314620007889

data_1558329
_publ_section_title
;
 Ethyl
 (3<i>S</i>)-3-[(3a<i>R</i>,5<i>R</i>,6<i>S</i>,6a<i>R</i>)-6-hydroxy-2,2-dimethyltetrahydrofuro[4,5-<i>d</i>][1,3]dioxol-5-yl]-3-{(3<i>S</i>)-3-[(3a<i>R</i>,5<i>R</i>,6<i>S</i>,6a<i>R</i>)-6-hydroxy-2,2-dimethyltetrahydrofuro[4,5-<i>d</i>][1,3]dioxol-5-yl]-5-oxoisoxazolidin-2-yl}propanoate
 chloroform monosolvate
;
_journal_coeditor_code           BX4018
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x200788
_journal_paper_doi               10.1107/S2414314620007889
_journal_volume                  5
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_iupac          'C22 H33 N O12, C H Cl3'
_chemical_formula_moiety         'C22 H33 N O12, C H Cl3'
_chemical_formula_sum            'C23 H34 Cl3 N O12'
_chemical_formula_weight         622.86
_chemical_melting_point          472
_chemical_name_systematic
'Ethyl (3<i>S</i>)-3-[(3a<i>R</i>,5<i>R</i>,6<i>S</i>,6a<i>R</i>)-6-hydroxy-2,2-dimethyltetrahydrofuro[4,5-<i>d</i>][1,3]dioxol-5-yl]-3-{(3<i>S</i>)-3-[(3a<i>R</i>,5<i>R</i>,6<i>S</i>,6a<i>R</i>)-6-hydroxy-2,2-dimethyltetrahydrofuro[4,5-<i>d</i>][1,3]dioxol-5-yl]-5-oxoisoxazolidin-2-yl}propanoate chloroform monosolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                91.995(7)
_cell_angle_beta                 99.103(6)
_cell_angle_gamma                95.567(7)
_cell_formula_units_Z            1
_cell_length_a                   5.5734(4)
_cell_length_b                   9.2537(9)
_cell_length_c                   14.2547(12)
_cell_measurement_reflns_used    12914
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      22.11
_cell_measurement_theta_min      2.81
_cell_volume                     721.56(11)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2018)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2018)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2018)
;
_computing_molecular_graphics
;
XP in SHELXTL-Plus (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296.0(10)
_diffrn_detector                 'Reverse-biased silicon diode array'
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56083
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14451
_diffrn_reflns_theta_full        19.664
_diffrn_reflns_theta_max         19.997
_diffrn_reflns_theta_min         2.806
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_current           0.600
_diffrn_source_power             0.039
_diffrn_source_voltage           65
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       prism
_exptl_crystal_F_000             326
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     383
_refine_ls_number_reflns         4682
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0893P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1344
_reflns_number_gt                3696
_reflns_number_total             4682
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bx4018sup1.cif
_cod_data_source_block           I
_cod_database_code               1558329
_cod_database_fobs_code          1558329
_shelx_estimated_absorpt_t_min   0.930
_shelx_estimated_absorpt_t_max   0.971
_shelx_hkl_checksum              41039
_shelx_res_checksum              74325