Methyl α-<small>L</small>-sorboside monohydrate
Matsumoto, Mao; Nagayama, Natsumi; Hirose, Ryo; Takeshita, Kei; Ishii, Tomohiko; IUCrData 6 (2021) x211325–; doi:10.1107/S2414314621013250

data_1565825
_publ_section_title
;
 Methyl \a-<small>L</small>-sorboside monohydrate
;
_journal_coeditor_code           BV4043
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x211325
_journal_paper_doi               10.1107/S2414314621013250
_journal_volume                  6
_journal_year                    2021
_chemical_absolute_configuration rmad
_chemical_formula_iupac          'C7 H14 O6, H2 O1'
_chemical_formula_moiety         'C7 H14 O6, H2 O1'
_chemical_formula_sum            'C7 H16 O7'
_chemical_formula_weight         212.20
_chemical_name_systematic
;
Methyl \a-<i>l</i>-sorboside monohydrate
;
_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     iterative
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_cell_angle_alpha                82.458(6)
_cell_angle_beta                 72.596(5)
_cell_angle_gamma                65.476(5)
_cell_formula_units_Z            2
_cell_length_a                   6.7320(5)
_cell_length_b                   7.7574(5)
_cell_length_c                   10.6128(8)
_cell_measurement_reflns_used    5608
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      68.36
_cell_measurement_theta_min      4.37
_cell_volume                     481.13(6)
_computing_cell_refinement
;
CrystalStructure (Rigaku, 2019)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 2009)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 2009)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>olex2.solve</i>  (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5541
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.205
_diffrn_reflns_theta_min         4.366
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Rigaku, 1995)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       block
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.444
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1053 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.10(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         2880
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0704P)^2^+0.1060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                2751
_reflns_number_total             2880
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bv4043sup1.cif
_cod_data_source_block           I
_cod_database_code               1565825
_shelx_estimated_absorpt_t_min   0.894
_shelx_estimated_absorpt_t_max   0.894
_shelx_hkl_checksum              96253
_shelx_res_checksum              45890
_cod_database_fobs_code 1565825