1-(2,4,6-Triisopropylphenyl)ethylamine: A New Chiral Auxiliary for the Asymmetric Synthesis of γ-Amino Acid Derivatives
Pascale Cividino; Sandrine Py; Philippe Delair; Andrew E. Greene; Journal of Organic Chemistry 72 (2007) 485–493; doi:10.1021/jo061976i

data_4022637
_publ_section_title
;
 1-(2,4,6-Triisopropylphenyl)ethylamine: A New Chiral Auxiliary
 for the Asymmetric Synthesis of \g-Amino Acid Derivatives
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              485
_journal_page_last               493
_journal_paper_doi               10.1021/jo061976i
_journal_volume                  72
_journal_year                    2007
_chemical_formula_moiety         'C26 H45 N O3 '
_chemical_formula_sum            'C26 H45 N O3'
_chemical_formula_weight         419.65
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             19106-06-15
_audit_creation_method           'by teXsan v1.8'
_cell_angle_alpha                90
_cell_angle_beta                 112.56(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.859(8)
_cell_length_b                   24.85(2)
_cell_length_c                   10.985(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      31.3
_cell_measurement_theta_min      19.8
_cell_volume                     2737(3)
_computing_cell_refinement       'Enraf-Nonius CAD4'
_computing_data_collection       'Enraf-Nonius CAD4'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_diffrn_ambient_temperature      293.0
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_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      -0.02863
_diffrn_orient_matrix_UB_12      0.01250
_diffrn_orient_matrix_UB_13      0.07159
_diffrn_orient_matrix_UB_21      0.07880
_diffrn_orient_matrix_UB_22      -0.01832
_diffrn_orient_matrix_UB_23      0.06703
_diffrn_orient_matrix_UB_31      0.05399
_diffrn_orient_matrix_UB_32      0.03358
_diffrn_orient_matrix_UB_33      0.00999
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.05721
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         74.90
_diffrn_reflns_theta_min         3.56
_diffrn_standards_decay_%        1.71
_diffrn_standards_interval_count 120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_type   none
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_exptl_crystal_density_meas      ?
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_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_ref   1.979
_refine_ls_hydrogen_treatment    noref
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_refine_ls_shift/su_max          0.0082
_refine_ls_shift/su_mean         0.0018
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00250|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
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_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                2860
_reflns_number_total             6062
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            jo061976isi20060925_124038.cif
_cod_data_source_block           CIVIDIN
_cod_depositor_comments
;
 Adding the '_geom_hbond_atom_site_label_A' data item. Values of the
 data item were determined from the geometry of the molecule.

 Antanas Vaitkus,
 2017-03-06

 Changing the values of the '_atom_site_label' and '_atom_site_aniso_label'
 to match those of related data items (e. g. '_geom_angle_atom_site_label_*').

 Antanas Vaitkus,
 2017-03-03

The following automatic conversions were performed:
data name '_geom_bond_atom_site_label_D' replaced with
'_geom_hbond_atom_site_label_D' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_atom_site_label_H' replaced with
'_geom_hbond_atom_site_label_H' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_distance_DH' replaced with '_geom_hbond_distance_DH'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_HA' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_DA' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_angle_DHA' replaced with '_geom_hbond_angle_DHA' as
specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_site_symmetry_A' replaced with
'_geom_hbond_site_symmetry_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C26 H45 N O3 '
_cod_database_code               4022637