Crystallographic study of PET radiotracers in clinical evaluation for early diagnosis of Alzheimers
Altomare, Angela; Capparelli, Elena; Carrieri, Antonio; Colabufo, Nicola A.; Moliterni, Anna; Rizzi, Rosanna; Siliqi, Dritan; Acta Crystallographica Section E 70 (2014) o1149–o1150; doi:10.1107/S1600536814021400

data_2240038
_publ_section_title
;
 Crystallographic study of PET radiotracers in clinical evaluation for
 early diagnosis of Alzheimers
;
_journal_coeditor_code           HB7266
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1149
_journal_page_last               o1150
_journal_paper_doi               10.1107/S1600536814021400
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C24 H25 N O3 , 2C H4 O'
_chemical_formula_moiety         'C24 H25 N O3, 2(C H4 O)'
_chemical_formula_sum            'C26 H33 N O5'
_chemical_formula_weight         439.53
_chemical_name_systematic
;
4'-(6,7-Dimethoxy-3,4-dihydro-1<i>H</i>-isoquinolin-2-yl-\
methyl)-biphenyl-4-ol methanol disolvate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 111.575(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.894(2)
_cell_length_b                   13.7187(16)
_cell_length_c                   10.680(2)
_cell_measurement_reflns_used    130
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.596
_cell_measurement_theta_min      2.876
_cell_volume                     1211.8(4)
_computing_cell_refinement
;
<i>DIRAX</i> (Duisenberg,1992; Duisenberg <i>et al.</i>,  2000)
;
_computing_data_collection
;
COLLECT (Nonius, 2002)
;
_computing_data_reduction
;
<i>EVAL</i> (Nonius, 2002; Duisenberg <i>et al.</i>,  2003)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and EXPO2013 (Altomare <i>et
al.</i>,  2013)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008b)
;
_computing_structure_solution
;
SIR2011 (Burla <i>et al.</i>,  2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1160
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14813
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         5.068
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2008a)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         5436
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1666
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0345P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                2610
_reflns_number_total             5436
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7266sup1.cif
_cod_data_source_block           I
_cod_database_code               2240038
_cod_database_fobs_code          2240038
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.988
_shelx_hkl_checksum              7459
_shelx_res_checksum              29263
_shelxl_version_number           .2013