(1<i>S</i>)-(<i>Z</i>)-2-Benzyloxy-<i>N</i>-(3-methyl-1-butylidene)-1-phenylethylamine <i>N</i>-oxide
Drouard, David; Py, Sandrine; Averbuch, Marie-Thérèse; Philouze, Christian; Vallée, Yannick; Acta Crystallographica Section C 57 (2001) 1079–1080; doi:10.1107/S0108270101009477

data_2012224
_publ_section_title
;(1<i>S</i>)-(<i>Z</i>)-2-Benzyloxy-<i>N</i>-(3-methyl-1-butylidene)-1-phenylethylamine
 <i>N</i>-oxide
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1079
_journal_page_last               1080
_journal_paper_doi               10.1107/S0108270101009477
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C20 H25 N O2 '
_chemical_formula_sum            'C20 H25 N O2'
_chemical_formula_weight         311.42
_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'
_audit_creation_method           'by teXsan v1.8'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.639(3)
_cell_length_b                   15.073(8)
_cell_length_c                   21.113(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      11.6
_cell_measurement_theta_min      10.1
_cell_volume                     1794.5(15)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992-1997)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 29.96
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  CAD-4
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .04771
_diffrn_reflns_av_sigmaI/netI    .050
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6039
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        3.98
_diffrn_standards_interval_count 120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'orthorhombic prism'
_exptl_crystal_F_000             672.00
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .22
_refine_diff_density_max         .21
_refine_diff_density_min         -.20
_refine_ls_extinction_coef       no
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.995
_refine_ls_goodness_of_fit_ref   1.995
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2072
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .0556
_refine_ls_R_factor_gt           .0556
_refine_ls_shift/su_max          .0280
_refine_ls_shift/su_mean         .0150
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00004|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .0397
_refine_ls_wR_factor_ref         .0397
_reflns_number_gt                2072
_reflns_number_total             2991
_reflns_threshold_expression     I>1.00\s(I)
_cod_data_source_file            sk1479.cif
_cod_data_source_block           I
_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 
;
_cod_original_cell_volume        1794.0(10)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C20 H25 N O2 '
_cod_database_code               2012224
_cod_database_fobs_code          2012224