(<i>S</i>)-Benzyl 3-(4-hydroxyphenyl)-2-(tritylamino)propanoate
Chen, Meimei; Lai, Xinmei; Zhou, Changen; Yang, Xuemei; Acta Crystallographica Section E 67 (2011) o1412–; doi:10.1107/S1600536811017351

data_2230555
_publ_section_title
;
 (<i>S</i>)-Benzyl 3-(4-hydroxyphenyl)-2-(tritylamino)propanoate
;
_journal_coeditor_code           ZQ2100
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1412
_journal_paper_doi               10.1107/S1600536811017351
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C35 H31 N O3'
_chemical_formula_moiety         'C35 H31 N O3'
_chemical_formula_sum            'C35 H31 N O3'
_chemical_formula_weight         513.61
_chemical_name_common
;
(<i>S</i>)-Benzyl 3-(4-hydroxyphenyl)-2-(tritylamino)propanoate
;
_chemical_name_systematic
;
(<i>S</i>)-Benzyl 3-(4-hydroxyphenyl)-2-[(triphenylmethyl)amino]propanoate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1188(18)
_cell_length_b                   15.774(3)
_cell_length_c                   19.393(4)
_cell_measurement_reflns_used    1875
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.25
_cell_volume                     2789.5(10)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
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_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
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_exptl_absorpt_correction_T_max  0.9912
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.32
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0476P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           I
_cod_original_cell_volume        2789.4(10)
_cod_database_code               2230555
_cod_database_fobs_code          2230555