Crystal structure of 8-(4-methylphenyl)-2'-deoxyadenosine hemihydrate
Ardhapure, Ajaykumar V.; Sanghvi, Yogesh S.; Borozdina, Yulia; Kapdi, Anant Ramakant; Schulzke, Carola; Acta Crystallographica Section E 74 (2018) 1–5; doi:10.1107/S2056989017017212

data_2020997
_publ_section_title
;
 Crystal structure of 8-(4-methylphenyl)-2'-deoxyadenosine hemihydrate
;
_journal_coeditor_code           ZP2024
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1
_journal_page_last               5
_journal_paper_doi               10.1107/S2056989017017212
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C17 H19 N5 O3, 0.5H2 O'
_chemical_formula_moiety         'C17 H19 N5 O3, 0.5(H2 O)'
_chemical_formula_sum            'C17 H20 N5 O3.5'
_chemical_formula_weight         350.38
_chemical_name_systematic
;
8-(4-Methylphenyl)-2'-deoxyadenosine hemihydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                93.65(3)
_cell_angle_beta                 107.37(3)
_cell_angle_gamma                108.11(3)
_cell_formula_units_Z            2
_cell_length_a                   7.3991(15)
_cell_length_b                   10.637(2)
_cell_length_c                   11.931(2)
_cell_measurement_reflns_used    7187
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      53.9
_cell_measurement_theta_min      6.4
_cell_volume                     839.0(4)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2010)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2010)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2010)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
<i>CIFTAB</i> (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015) and WinGX (Farrugia, 2012)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Stoe IPDS2T'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_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       -15
_diffrn_reflns_number            7187
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.963
_diffrn_reflns_theta_min         3.180
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             370
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.117
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.198
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1312 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons et al., 2013)
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         5713
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0650P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                4036
_reflns_number_total             5713
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zp2024sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
         Adding full bibliography for 2020997.cif.

2019-09-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        839.1(3)
_cod_original_formula_moiety     '2(C17 H19 N5 O3), H2 O'
_cod_original_formula_iupac      '2C17 H19 N5 O3, H2 O'
_cod_original_formula_sum        'C34 H40 N10 O7'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     700.76
_cod_database_code               2020997
_cod_database_fobs_code          2020997
_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.988
_shelx_hkl_checksum              59444
_shelx_res_checksum              62269