Lithiation of N-Alkyl-(o-tolyl)aziridine: Stereoselective Synthesis of Isochromans
Mariangela Dammacco; Leonardo Degennaro; Saverio Florio; Renzo Luisi; Biagia Musio; Angela Altomare; Journal of Organic Chemistry 74 (2009) 6319–6322; doi:10.1021/jo9011943

data_4024780
_publ_section_title
;
Lithiation of N-Alkyl-(o-tolyl)aziridine: Stereoselective Synthesis of
Isochromans
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6319
_journal_page_last               6322
_journal_paper_doi               10.1021/jo9011943
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C17 H17 Cl N O'
_chemical_formula_sum            'C17 H18 Cl N O'
_chemical_formula_weight         287.77
_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                90.00
_cell_angle_beta                 129.28
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.665
_cell_length_b                   18.998
_cell_length_c                   11.665
_cell_measurement_radiation      MoK\a
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      15.00
_cell_measurement_wavelength     0.71073
_cell_volume                     1486.40
_computing_molecular_graphics    ' SIR2004 (Burla et al., 2004)'
_computing_publication_material  ' SIR2004 (Burla et al., 2004)'
_computing_structure_refinement  ' SIR2004 (Burla et al., 2004)'
_computing_structure_solution    ' SIR2004 (Burla et al., 2004)'
_diffrn_ambient_temperature      293
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         5.00
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9800
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             608
_refine_ls_abs_structure_details
;
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.248
_refine_ls_goodness_of_fit_gt    0.248
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1680
_refine_ls_R_factor_all          0.050
_refine_ls_R_factor_gt           0.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '     w=1/(0.+1.*F+0.0207*F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.081
_refine_ls_wR_factor_gt          0.081
_reflns_d_resolution_high        0.900
_reflns_d_resolution_low         4.078
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              -12
_reflns_number_gt                1680
_reflns_number_total             2108
_reflns_threshold_expression     ' F >3.0 \s(F) '
_cod_data_source_file            jo9011943_si_001.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_site_thermal_displace_type' value 'uani' changed to
'Uani' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (20
times).

'_atom_site_thermal_displace_type' value 'uiso' changed to 'Uiso'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (17 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4024780