(<i>R,R</i>)-(–)-<i>trans</i>-1,4-Dioxaspiro[4,4]nonane-2,3-diylbis(diphenylmethanol)–<i>N</i>-allyl-<i>N</i>-propyl-3-oxocyclohexene-1-carboxamide (2/1)
Ohba, Shigeru; Miyamoto, Hisakazu; Acta Crystallographica Section E 60 (2004) o216–o218; doi:10.1107/S1600536804000145

data_2203226
_publ_section_title
;(<i>R,R</i>)-(--)-<i>trans</i>-1,4-Dioxaspiro[4,4]nonane-2,3-diylbis(diphenylmethanol)--<i>N</i>-allyl-<i>N</i>-propyl-3-oxocyclohexene-1-carboxamide
 (2/1)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o216
_journal_page_last               o218
_journal_paper_doi               10.1107/S1600536804000145
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '2C33 H32 O4, C13 H19 N O2'
_chemical_formula_moiety         '2C33 H32 O4, C13 H19 N O2'
_chemical_formula_sum            'C79 H83 N O10'
_chemical_formula_weight         1206.53
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                90.278(12)
_cell_angle_beta                 93.993(11)
_cell_angle_gamma                90.021(10)
_cell_formula_units_Z            2
_cell_length_a                   34.738(4)
_cell_length_b                   9.5934(12)
_cell_length_c                   10.0715(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    248
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      25.1
_cell_volume                     3348.2(9)
_computing_cell_refinement       ' WinAFC Diffractometer Control Software'
_computing_data_collection
' WinAFC Diffractometer Control Software (Rigaku, 1999)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2001)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF (Beurskens et al., 1994)'
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.81
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.094
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11840
_diffrn_reflns_theta_full        60.0
_diffrn_reflns_theta_max         75.00
_diffrn_standards_decay_%        12
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.43
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1588
_refine_ls_number_reflns         11148
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.0440
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1612P)^2^+0.6312P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2223
_reflns_number_gt                9004
_reflns_number_total             11148
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6066.cif
_cod_data_source_block           I
_cod_database_code               2203226