Chiral oxime ethers in asymmetric synthesis. Part 4. Asymmetric synthesis of N-protected amines and β-amino acids by the addition of organometallic reagents to ROPHy/SOPHy-derived aldoximes
Hunt, James C. A.; Lloyd, Cephas; Moody, Christopher J.; Slawin, Alexandra M. Z.; Takle, Andrew K.; Journal of the Chemical Society, Perkin Transactions 1  (1999) 3443–; doi:10.1039/a907186e

data_7213168
_publ_section_title
;
 Chiral oxime ethers in asymmetric synthesis. Part 4. Asymmetric synthesis
 of N-protected amines and \b-amino acids by the addition of
 organometallic reagents to ROPHy/SOPHy-derived aldoximes
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              3443
_journal_paper_doi               10.1039/a907186e
_journal_year                    1999
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_chemical_formula_structural     'C21 H21 N O '
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.58(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.514(2)
_cell_length_b                   7.606(2)
_cell_length_c                   12.166(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      37.5
_cell_measurement_theta_min      36.8
_cell_volume                     1650.2(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
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_computing_structure_solution
;
SHELXS86 (Sheldrick, 1985)
;
_diffrn_ambient_temperature      293.2
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_diffrn_orient_matrix_UB_13      0.02554
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_diffrn_orient_matrix_UB_33      -0.08091
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_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
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_diffrn_reflns_reduction_process 'Lp corrections applied'
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_diffrn_reflns_theta_min         3.77
_diffrn_standards_decay_%        -0.38
_diffrn_standards_interval_count 150
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;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            clear
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_exptl_crystal_size_mid          0.30
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_refine_ls_abs_structure_details -
_refine_ls_abs_structure_Flack   -
_refine_ls_extinction_coef       0.0000109(2)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   4.502
_refine_ls_goodness_of_fit_ref   4.502
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_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/esd_max         0.0240
_refine_ls_shift/esd_mean        0.0310
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0352
_refine_ls_wR_factor_ref         0.0352
_reflns_number_gt                1942
_reflns_number_total             2676
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            907186esup1.cif
_cod_data_source_block           cmex2
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00000|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c     '
_cod_original_formula_sum        'C21 H21 N O '
_cod_database_code               7213168