2-<i>N</i>,5'-Di-<i>O</i>-acetyl-2',3'-<i>O</i>-isopropylideneguanosine monohydrate
Meier, Lidiane; Sá, Marcus M.; Bortoluzzi, Adailton J.; Acta Crystallographica Section E 63 (2007) o3751–o3752; doi:10.1107/S1600536807038330

data_2215041
_publ_section_title
;
 2-<i>N</i>,5'-Di-<i>O</i>-acetyl-2',3'-<i>O</i>-isopropylideneguanosine
 monohydrate
;
_journal_coeditor_code           CF2128
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3751
_journal_page_last               o3752
_journal_paper_doi               10.1107/S1600536807038330
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H21 N5 O7, H2 O'
_chemical_formula_moiety         'C17 H21 N5 O7, H2 O'
_chemical_formula_sum            'C17 H23 N5 O8'
_chemical_formula_weight         425.40
_chemical_name_systematic
;
2-N,5'-O-Diacetyl-2',3'-O-isopropylideneguanosine monohydrate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                72.720(10)
_cell_angle_beta                 89.680(10)
_cell_angle_gamma                83.820(10)
_cell_formula_units_Z            2
_cell_length_a                   6.5950(10)
_cell_length_b                   9.6880(10)
_cell_length_c                   16.3010(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.77
_cell_measurement_theta_min      5.10
_cell_volume                     988.3(2)
_computing_cell_refinement       'SET4 in CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'HELENA (Spek, 1996)'
_computing_molecular_graphics
;
PLATON (Spek, 2003) and Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device       'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6620
_diffrn_reflns_theta_full        30.37
_diffrn_reflns_theta_max         30.37
_diffrn_reflns_theta_min         1.31
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         5699
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0786P)^2^+0.2093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                4093
_reflns_number_total             5699
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2128.cif
_cod_data_source_block           I
_cod_original_cell_volume        988.34(19)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               2215041
_cod_database_fobs_code          2215041