Crystal structure of 5-(dibenzo-furan-4-yl)-2'-deoxy-uridine.
Gayakhe, Vijay; Kapdi, Anant Ramakant; Borozdina, Yulia; Schulzke, Carola; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1493–1496; doi:10.1107/S2056989017013111

data_2312020
_publ_section_title
;
 Crystal structure of 5-(dibenzo-furan-4-yl)-2'-deoxy-uridine.
;
_journal_coeditor_code           DS2247
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1493
_journal_page_last               1496
_journal_paper_doi               10.1107/S2056989017013111
_journal_volume                  73
_journal_year                    2017
_chemical_formula_moiety         'C21 H18 N2 O6'
_chemical_formula_sum            'C21 H18 N2 O6'
_chemical_formula_weight         394.37
_chemical_name_systematic
;
5-(Dibenzofuran-4-yl)-2'-deoxyuridine
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2899(13)
_cell_length_b                   15.167(3)
_cell_length_c                   17.938(4)
_cell_measurement_reflns_used    14682
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.3
_cell_measurement_theta_min      6.5
_cell_volume                     1711.3(6)
_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, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_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  0.1103
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14640
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.140
_diffrn_reflns_theta_min         3.432
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.8747
_exptl_absorpt_correction_T_min  0.3878
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
face indexed (X-Red32 and X-Shape; Stoe & Cie, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       needle
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.455
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3696
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0841P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                2704
_reflns_number_total             3696
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ds2247sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1711.2(6)
_cod_database_code               2312020
_cod_database_fobs_code          2312020
_shelx_estimated_absorpt_t_min   0.950
_shelx_estimated_absorpt_t_max   0.990
_shelx_hkl_checksum              27042
_shelx_res_checksum              35802
_shelxl_version_number           2.013