4-Nitrophenyl α-<small>L</small>-rhamnopyranoside hemihydrate
Peltier, Pauline; Daniellou, Richard; Roisnel, Thierry; Nugier-Chauvin, Caroline; Ferrières, Vincent; Acta Crystallographica Section E 64 (2008) o379–o379; doi:10.1107/S1600536807068195

data_2217433
_publ_section_title
;
 4-Nitrophenyl \a-<small>L</small>-rhamnopyranoside hemihydrate
;
_journal_coeditor_code           BV2086
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o379
_journal_page_last               o379
_journal_paper_doi               10.1107/S1600536807068195
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C12 H15 N O7 , 0.5H2 O'
_chemical_formula_moiety         'C12 H15 N O7 , 0.5H2 O'
_chemical_formula_sum            'C12 H16 N O7.5'
_chemical_formula_weight         294.26
_chemical_name_systematic
;
4-Nitrophenyl \a-L-rhamnopyranoside hemihydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.543(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5371(15)
_cell_length_b                   6.8681(8)
_cell_length_c                   19.135(3)
_cell_measurement_reflns_used    8274
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.44
_cell_volume                     1356.8(3)
_computing_cell_refinement       'SMART (Bruker, 2006)'
_computing_data_collection       'SMART (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1995)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14281
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         3340
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0398P)^2^+0.2743P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                3147
_reflns_number_total             3340
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2086.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C12 H16 N1 O7.5'
_cod_database_code               2217433
_cod_database_fobs_code          2217433