Trityl losartan
Sieroń, Lesław; Nagaraj, B.; Prabhuswamy, B.; Yathirajan, H. S.; Nagaraja, P.; Narasegowda, R. S.; Gaonkar, S. L.; Acta Crystallographica Section C 60 (2004) o821–o823; doi:10.1107/S0108270104024096

data_2014545
_publ_section_title
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 Trityl losartan
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o821
_journal_page_last               o823
_journal_paper_doi               10.1107/S0108270104024096
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C41 H37 Cl N6 O'
_chemical_formula_moiety         'C41 H37 Cl N6 O'
_chemical_formula_sum            'C41 H37 Cl N6 O'
_chemical_formula_weight         665.22
_chemical_name_common            'Trityl losartan'
_chemical_name_systematic
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2-butyl-4-chloro-3-[2'-(2-trityl-2H-tetrazol-5-yl)biphenyl-4-ylmethyl]-
1H-imidazol-5-ylmethanol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                69.597(2)
_cell_angle_beta                 88.587(2)
_cell_angle_gamma                78.962(3)
_cell_formula_units_Z            4
_cell_length_a                   8.6962(3)
_cell_length_b                   20.5493(6)
_cell_length_c                   21.7392(5)
_cell_measurement_reflns_used    13199
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.9
_cell_volume                     3569.99(19)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_data_reduction        CrysAlisRED
_computing_molecular_graphics
'SHELXTL/PC and MERCURY (Version 1.2.1; Bruno et al., 2002)'
_computing_publication_material  'PLATON (Spek, 2004)'
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.2356
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kuma KM4 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48342
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.427
_refine_ls_extinction_coef       0.0032(6)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL/PC (Sheldrick, 1990)'
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     909
_refine_ls_number_reflns         12560
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0744P)^2^+0.3025P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1431
_reflns_number_gt                9584
_reflns_number_total             12560
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1772.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3570.0(2)
_cod_database_code               2014545
_cod_database_fobs_code          2014545