(<i>E</i>)-2-Buten-1-yl (<i>S</i>)-<i>N</i>-(2'-Methoxy-[1,1']binaphthalen-2-yl)propanimidate and (<i>E</i>)-2-Buten-1-yl (<i>S</i>)-<i>N</i>-(2'-Methoxy-3-methyl-[1,1']binaphthalen-2-yl)propanimidate
Fröhlich, Roland; Hungerhoff, Benno; Metz, Peter; Acta Crystallographica Section C 53 (1997) 1655–1657; doi:10.1107/S0108270197006756

data_2006686
_publ_section_title
;(<i>E</i>)-2-Buten-1-yl
 (<i>S</i>)-<i>N</i>-(2'-Methoxy-[1,1']binaphthalen-2-yl)propanimidate and
 (<i>E</i>)-2-Buten-1-yl
 (<i>S</i>)-<i>N</i>-(2'-Methoxy-3-methyl-[1,1']binaphthalen-2-yl)propanimidate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1655
_journal_page_last               1657
_journal_paper_doi               10.1107/S0108270197006756
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C28 H27 N O2'
_chemical_formula_weight         409.51
_chemical_name_systematic
;
(E)-2-Buten-1-yl-(S)-N-(2'-methoxy-[1,1']binaphthalenyl-2-yl)propanimidate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7120(10)
_cell_length_b                   11.5200(10)
_cell_length_c                   12.7210(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      45.68
_cell_measurement_theta_min      40.99
_cell_volume                     1126.1(2)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2592
_diffrn_reflns_theta_max         74.28
_diffrn_reflns_theta_min         3.49
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type
'empirical via \y scan data (MolEN; Fair, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plates
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.176
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_coef       0.0070(11)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.049
_refine_ls_goodness_of_fit_obs   1.044
_refine_ls_hydrogen_treatment
;H atoms calculated and refined as riding atoms with U~iso~ = 1.2(1.5)U~eq~
 host
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         2413
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_restrained_S_obs      1.044
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_obs          .0364
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0786P)^2^+0.0910P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1093
_refine_ls_wR_factor_obs         .1054
_reflns_number_observed          2279
_reflns_number_total             2413
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1211.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 'calc w =
1/[\s^2^(Fo^2^)+(0.0786P)^2^+0.0910P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0786P)^2^+0.0910P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2006686