Crystal structure of 4-nitrophenyl 6-<i>O</i>-ethyl-β-<small>D</small>-galactopyranoside monohydrate
Silva, Bruno Leonardo; Alves, Ricardo José; Speziali, Nivaldo Lúcio; Acta Crystallographica Section E 73 (2017) 598–601; doi:10.1107/S2056989017004595

data_2242103
_publ_section_title
;
 Crystal structure of 4-nitrophenyl
 6-<i>O</i>-ethyl-\b-<small>D</small>-galactopyranoside monohydrate
;
_journal_coeditor_code           ZS2376
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              598
_journal_page_last               601
_journal_paper_doi               10.1107/S2056989017004595
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C14 H19 N O8, H2 O'
_chemical_formula_moiety         'C14 H19 N O8, H2 O'
_chemical_formula_sum            'C14 H21 N O9'
_chemical_formula_weight         347.32
_chemical_melting_point          424.5
_chemical_melting_point_gt       424.1
_chemical_melting_point_lt       424.9
_chemical_name_systematic
;
4-Nitrophenyl 6-<i>O</i>-ethyl-\b-<i>D</i>-galactopyranoside monohydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'CrysAlis PRO (Rigaku OD, 2015)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.1628(3)
_cell_length_b                   8.1593(3)
_cell_length_c                   38.5755(16)
_cell_measurement_reflns_used    8847
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5180
_cell_measurement_theta_min      2.5290
_cell_volume                     1624.99(13)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device
'Oxford Diffraction CCD-detector diffractometer'
_diffrn_measurement_device_type  'Rigaku OD Xcalibur, Atlas, Gemini Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            26976
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.0086
_diffrn_reflns_theta_min         2.4943
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0448P)^2^+0.4091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                3597
_reflns_number_total             4265
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            zs2376sup1.cif
_cod_data_source_block           I
_cod_database_code               2242103
_shelx_res_checksum              23197