4-Nitrophenyl α-<small>L</small>-rhamnopyranoside hemihydrate
Zhang, Jianbo; Fu, Jie; Chen, Xuan; Gu, Yijun; Tang, Jie; Acta Crystallographica Section E 64 (2008) o714–; doi:10.1107/S1600536808006387

data_2217853
_publ_section_title
;
 4-Nitrophenyl \a-<small>L</small>-rhamnopyranoside hemihydrate
;
_journal_coeditor_code           AV2007
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o714
_journal_paper_doi               10.1107/S1600536808006387
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C12 H15 N O7, 0.5H2 O'
_chemical_formula_moiety         'C12 H15 N O7, 0.5(H2 O)'
_chemical_formula_sum            'C12 H16 N O7.5'
_chemical_formula_weight         294.26
_chemical_melting_point          453
_chemical_name_common            PNP-Rha
_chemical_name_systematic
;
4-Nitrophenyl \a-L-rhamnopyranoside
;
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.909(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6189(10)
_cell_length_b                   6.9002(7)
_cell_length_c                   18.9318(18)
_cell_measurement_reflns_used    3190
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      5.708
_cell_measurement_theta_min      4.827
_cell_volume                     1362.1(2)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0872
_diffrn_reflns_av_sigmaI/netI    0.0692
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8073
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.507
_exptl_crystal_size_mid          0.487
_exptl_crystal_size_min          0.312
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.208
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_extinction_coef       0.0202(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         3220
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.037P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                2745
_reflns_number_total             3220
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av2007.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               2217853
_cod_database_fobs_code          2217853