Crystal structure of methyl α-<small>L</small>-rhamnopyranosyl-(1→ 2)-α-<small>L</small>-rhamnopyranoside monohydrate
Eriksson, Lars; Widmalm, Göran; Acta Crystallographica Section E 75 (2019) 854–857; doi:10.1107/S2056989019006935

data_2242960
_publ_section_title
;
 Crystal structure of methyl
 \a-<small>L</small>-rhamnopyranosyl-(1\\rightarrow
 2)-\a-<small>L</small>-rhamnopyranoside monohydrate
;
_journal_coeditor_code           IS5512
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              854
_journal_page_last               857
_journal_paper_doi               10.1107/S2056989019006935
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C13 H24 O9, H2 O'
_chemical_formula_moiety         'C13 H24 O9, H2 O'
_chemical_formula_sum            'C13 H26 O10'
_chemical_formula_weight         342.34
_chemical_name_systematic
;
Methyl
\a-<i>L</i>-rhamnopyranosyl-(1\\rightarrow2)-\a-<i>L</i>-rhamnopyranoside
monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           'SHELXL-2016/6 and Manual editing'
_cell_angle_alpha                90
_cell_angle_beta                 105.92(16)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.936(3)
_cell_length_b                   15.501(3)
_cell_length_c                   15.988(3)
_cell_measurement_reflns_used    29997
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      2.8
_cell_volume                     3321(3)
_computing_cell_refinement
;
Crysalis PRO (Agilent, 2014)
;
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_data_reduction
;
Crysalis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg, 1999) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
PLATON (Spek, 2009), enCIFer (Allen <i>et al.</i>,  2004) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_measurement_method       '\w scans at different \f'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1584
_diffrn_reflns_av_unetI/netI     0.5677
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42501
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         2.874
_diffrn_source                   'Incotec 1myS'
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(APEX3; Bruker, 2017)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       prism
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.296
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1400 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al</i>., 2013)
;
_refine_ls_abs_structure_Flack   -0.03(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         11996
_refine_ls_number_restraints     571
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.2689
_refine_ls_R_factor_gt           0.0753
_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^)+(0.0773P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1733
_reflns_number_gt                4360
_reflns_number_total             11996
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5512sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3321(12)
_cod_database_code               2242960
_cod_database_fobs_code          2242960
_shelx_res_checksum              46914