<i>N</i>-Benzyl-<i>N</i>-(2-methoxyphenyl)cyclohex-1-enecarboxamide
Hosomi, Hiroyuki; Ohba, Shigeru; Aoyama, Hiromu; Acta Crystallographica Section C 56 (2000) e151–e151; doi:10.1107/S0108270100004029

data_2010865
_publ_section_title
;
 <i>N</i>-Benzyl-<i>N</i>-(2-methoxyphenyl)cyclohex-1-enecarboxamide
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e151
_journal_page_last               e151
_journal_paper_doi               10.1107/S0108270100004029
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C21 H23 N1 O2'
_chemical_formula_sum            'C21 H23 N O2'
_chemical_formula_weight         321.42
_chemical_name_systematic
;
Cyclohex-1-enecarboxylic acid benzyl-(2-methoxy-phenyl)-amide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.485(3)
_cell_length_b                   8.1790(10)
_cell_length_c                   20.9850(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    248.0(10)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      28.8
_cell_volume                     1766.7(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .010
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            4069
_diffrn_reflns_theta_max         75.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .609
_exptl_absorpt_correction_T_max  .969
_exptl_absorpt_correction_T_min  .765
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .5
_exptl_crystal_size_min          .05
_refine_diff_density_max         .48
_refine_diff_density_min         -.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3388
_refine_ls_R_factor_gt           .055
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0708P)^2^+0.9854P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .159
_reflns_number_gt                2631
_reflns_number_total             3388
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0250.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C21 H23 N1 O2'
_cod_database_code               2010865
_cod_database_fobs_code          2010865