Novel Water-Soluble Phosphatriazenes: Versatile Ligands for Suzuki-Miyaura, Sonogashira and Heck Reactions of Nucleosides
Kapdi, Anant; Bhilare, Shatrughn; Gayakhe, Vijay; Ardhapure, Ajay; Sanghvi, Yogesh S.; Schulzke, Carola; Borozdina, Yulia B.; RSC Adv.  (2016) –; doi:10.1039/C6RA19039A

data_7226391
_publ_section_title
;
 Novel Water-Soluble Phosphatriazenes: Versatile Ligands for
 Suzuki-Miyaura, Sonogashira and Heck Reactions of Nucleosides
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA19039A
_journal_year                    2016
_chemical_formula_sum            'C9 H24 N3 O6 P S'
_chemical_formula_weight         333.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-06-30 deposited with the CCDC.
2016-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.65(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.321(2)
_cell_length_b                   6.3748(13)
_cell_length_c                   22.799(5)
_cell_measurement_reflns_used    16409
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      58.5
_cell_measurement_theta_min      6.2
_cell_volume                     1483.0(5)
_computing_cell_refinement       'X-Area by STOE & Cie GmbH 2010'
_computing_data_collection       'X-Area by STOE & Cie GmbH 2010'
_computing_data_reduction        'X-Area by STOE & Cie GmbH 2010'
_computing_molecular_graphics    'XP Version 5.1 by Bruker AXS 1998'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_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  0.0423
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15778
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.253
_diffrn_reflns_theta_min         3.321
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.355
_exptl_absorpt_correction_T_max  0.9261
_exptl_absorpt_correction_T_min  0.7377
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       platelet
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.301
_exptl_crystal_size_min          0.198
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         4007
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0523P)^2^+0.7396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.1050
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3393
_reflns_number_total             4007
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra19039a2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1482.9(5)
_cod_database_code               7226391
_shelx_estimated_absorpt_t_min   0.861
_shelx_estimated_absorpt_t_max   0.933
_shelxl_version_number           2013-3
_shelx_res_checksum              2365