Tambjamine alkaloids and related synthetic analogs: efficient transmembrane anion transporters
Paulina Iglesias Hernandez; Daniel Moreno; A.Araujo Javier; Toms Torroba; Ricardo Perez-Tomas; Roberto Quesada; Chem.Commun. 48 (2012) 1556–; doi:10.1039/c1cc11300c

data_7107255
_publ_section_title
;
 Tambjamine alkaloids and related synthetic analogs: efficient
 transmembrane anion transporters
;
_journal_name_full               Chem.Commun.
_journal_page_first              1556
_journal_paper_doi               10.1039/c1cc11300c
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C12 H16 N3 O, H2 O, Cl'
_chemical_formula_sum            'C12 H18 Cl N3 O2'
_chemical_formula_weight         271.74
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 108.563(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.739(5)
_cell_length_b                   7.0220(18)
_cell_length_c                   21.543(6)
_cell_measurement_reflns_used    3838
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.69
_cell_measurement_theta_min      2.44
_cell_volume                     2830.7(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12247
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.730966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (SHELDRICK, 2001'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          1.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0578P)^2^+2.4372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                2188
_reflns_number_total             2491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc11300c.txt
_cod_data_source_block           1
_cod_original_cell_volume        2830.8(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7107255