(<i>S</i>)-3-(<i>O</i>^{γ^}-Methyl-<i>N</i>^{α^}-triphenylmethylglutamyl)benzotriazole 1-Oxide
Mamos, Petros; Papaioannou, Dionissios; Kavounis, Constantin; Nastopoulos, Vassilios; Acta Crystallographica Section C 53 (1997) 1973–1975; doi:10.1107/S0108270197011591

data_2006850
_publ_section_title
;(<i>S</i>)-3-(<i>O</i>^{\g^}-Methyl-<i>N</i>^{\a^}-triphenylmethylglutamyl)benzotriazole
 1-Oxide
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1973
_journal_page_last               1975
_journal_paper_doi               10.1107/S0108270197011591
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C31 H28 N4 O4'
_chemical_formula_sum            'C31 H28 N4 O4'
_chemical_formula_weight         520.57
_chemical_melting_point          .146E-145
_chemical_name_systematic
;
(S)-3-(\g-methyl-N^\a^-triphenylmethylglutamyl)benzotriazole 1-Oxide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0310(10)
_cell_length_b                   14.262(2)
_cell_length_c                   20.580(2)
_cell_measurement_reflns_used    49
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.57
_cell_measurement_theta_min      15.08
_cell_volume                     2650.7(5)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1987a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1987b)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material
'SHELXL93 (Sheldrick, 1993). Other programs include: PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type
'Philips PW1100 diffractometer updated by Stoe'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_sigmaI/netI    0.0108
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2660
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        4.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.286
_refine_ls_extinction_coef       0.0126(18)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.069
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    'H atoms: see text below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         2660
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_gt           0.046
_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^)+(0.0881P)^2^+0.3966P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.123
_refine_ls_wR_factor_ref         0.120
_reflns_number_gt                2499
_reflns_number_total             2660
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln1017.cif
_cod_data_source_block           I
_cod_original_cell_volume        2650.9(5)
_cod_database_code               2006850