An alternative to ‘propylene/Leonard linker’ for studying arene interactions in flexible pyrazolo[3,4-d]pyrimidine core based models both at molecular and supramolecular levels
Avasthi, Kamlakar; Ansari, Amantullah; Kant, Ruchir; Maulik, Prakas R.; Ravikumar, Krishnan; Chattopadhyay, Partha; Adhikary, Nirmal D.; CrystEngComm 13 (2011) 2039–; doi:10.1039/c0ce00336k

data_7210467
_publ_section_title
;
 An alternative to &#x2018;propylene/Leonard linker&#x2019; for studying
 arene interactions in flexible pyrazolo[3,4-d]pyrimidine core based
 models both at molecular and supramolecular levels
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              2039
_journal_paper_doi               10.1039/c0ce00336k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C23 H21 N5 S2'
_chemical_formula_sum            'C23 H21 N5 S2'
_chemical_formula_weight         431.57
_chemical_melting_point          118
_chemical_name_common
;
1-(9H-carbazol-9-yl)-3-(4,6-dimethylsulfanyl-1H-pyrazolo (3,4-
d)pyrimidin-1-yl)-2-methylenepropane
;
_chemical_name_systematic
;
1-(9H-carbazol-9-yl)-3-(4,6-dimethylsulfanyl-1H-pyrazolo
[3,4-d]pyrimidin-1-yl)-2-methylenepropane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.961
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1518(10)
_cell_length_b                   8.7585(9)
_cell_length_c                   24.492(3)
_cell_measurement_reflns_used    7371
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.96
_cell_measurement_theta_min      2.38
_cell_volume                     2130.4(4)
_computing_cell_refinement       'SAINT (Bruker)'
_computing_data_collection       Apex2,(Bruker)
_computing_data_reduction        SAINT(Bruker)
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXTL (Bruker, 1997)'
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa Apex 2'
_diffrn_measurement_method       \q-2\q
_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  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20703
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             904
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .20
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+0.1231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                3446
_reflns_number_total             4931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00336k.txt
_cod_data_source_block           13A
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P2(1)/n '
_cod_database_code               7210467