The first structurally analysed nucleic acid building block containing the Reese protecting group: 2'-<i>O</i>-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-β-<small>D</small>-(1'<i>R</i>,2'<i>R</i>,3'<i>R</i>,4'<i>R</i>)-uridine
Kruszynski, Rafal; Czestkowski, Wojciech; Acta Crystallographica Section C 71 (2015) 402–406; doi:10.1107/S2053229615006646

data_2019929
_publ_section_title
;
 The first structurally analysed nucleic acid building block containing
 the Reese protecting group:
 2'-<i>O</i>-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-\b-<small>D</small>-(1'<i>R</i>,2'<i>R</i>,3'<i>R</i>,4'<i>R</i>)-uridine
;
_journal_coeditor_code           FP3005
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              402
_journal_page_last               406
_journal_paper_doi               10.1107/S2053229615006646
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C21 H26 F N3 O7'
_chemical_formula_moiety         'C21 H26 F N3 O7'
_chemical_formula_sum            'C21 H26 F N3 O7'
_chemical_formula_weight         451.45
_chemical_name_systematic
2'-<i>O</i>-[1-(2-Fluorophenyl)-4-methoxypiperidin-4-yl]--\b-<i>D</i>-(1'<i>R</i>,2'<i>R</i>,3'<i>R</i>,4'<i>R</i>)-uridine
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_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
_cell_angle_alpha                90
_cell_angle_beta                 103.807(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5197(5)
_cell_length_b                   6.7783(4)
_cell_length_c                   15.0390(7)
_cell_measurement_reflns_used    2730
_cell_measurement_temperature    290.0(10)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      4
_cell_volume                     1041.38(9)
_computing_cell_refinement
;
CrysAlis RED (UNIL IC & Kuma, 2000)
;
_computing_data_collection
;
CrysAlis CCD (UNIL IC & Kuma, 2000)
;
_computing_data_reduction
;
CrysAlis RED (UNIL IC & Kuma, 2000)
;
_computing_molecular_graphics
;
XP in SHELXTL/PC (Bruker, 2003)
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      290.0(10)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Kuma KM-4-CCD'
_diffrn_measurement_method       \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  0.0340
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11720
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.102
_diffrn_reflns_theta_min         3.607
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  11.33
_diffrn_standards_number         11
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-RED; Stoe & Cie, 1999)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      1.44
_exptl_crystal_density_method    'Berman density torsion balance'
_exptl_crystal_description       prism
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.453
_exptl_crystal_size_mid          0.361
_exptl_crystal_size_min          0.347
_refine_diff_density_max         0.135
_refine_diff_density_min         -0.137
_refine_ls_abs_structure_details
;
Flack x determined using 1279 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013).
;
_refine_ls_abs_structure_Flack   -0.3(3)
_refine_ls_extinction_coef       0.015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3334
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0332P)^2^+0.1961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0708
_reflns_number_gt                3300
_reflns_number_total             3334
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fp3005sup1.cif
_cod_data_source_block           I
_cod_database_code               2019929
_cod_database_fobs_code          2019929
_shelx_estimated_absorpt_t_min   0.950
_shelx_estimated_absorpt_t_max   0.961
_shelx_res_checksum              87288
_shelxl_version_number           2014/6