Design and Synthesis of Potent N-Phenylpyrimidine Derivatives for the Treatment of Skin Cancer
Chaube, Udit J.; Vyas, Vivek Kumar; BHATT, HARDIK GIRISHKUMAR; RSC Adv.  (2016) –; doi:10.1039/C5RA27017K

data_7223875
_publ_section_title
;
 Design and Synthesis of Potent N-Phenylpyrimidine Derivatives for the
 Treatment of Skin Cancer
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA27017K
_journal_year                    2016
_chemical_formula_moiety         'C19 H19 N5 O4 S'
_chemical_formula_sum            'C19 H19 N5 O4 S'
_chemical_formula_weight         413.45
_chemical_name_systematic        HB-UC-2
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_update_record
;
2015-11-23 deposited with the CCDC.
2015-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                84.942(6)
_cell_angle_beta                 89.208(6)
_cell_angle_gamma                84.987(6)
_cell_formula_units_Z            2
_cell_length_a                   5.3517(10)
_cell_length_b                   12.832(3)
_cell_length_c                   13.987(3)
_cell_measurement_reflns_used    7782
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      3.20
_cell_volume                     953.1(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 6.849
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku SCX mini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9611
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chip
_exptl_crystal_F_000             432.00
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.120
_refine_diff_density_min         -0.610
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4330
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.1382
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1271P)^2^+11.5494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.4083
_reflns_number_gt                2872
_reflns_number_total             4330
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c5ra27017k2.cif
_cod_data_source_block           HB-UC-2_in_P-1
_cod_original_cell_volume        953.1(3)
_cod_database_code               7223875