(<i>R,R</i>)-({-})-<i>trans</i>-1,4-Dioxaspiro[4,5]decane-2,3-diylbis(diphenylmethanol) <i>N</i>-allyl-<i>N</i>-propyl-3-oxo-1-cyclohexenecarboxamide (2/1 inclusion compound)
Ohba, Shigeru; Miyamoto, Hisakazu; Acta Crystallographica Section E 59 (2003) o646–o648; doi:10.1107/S1600536803008080

data_2202173
_publ_section_title
;(<i>R,R</i>)-({-})-<i>trans</i>-1,4-Dioxaspiro[4,5]decane-2,3-diylbis(diphenylmethanol)
 <i>N</i>-allyl-<i>N</i>-propyl-3-oxo-1-cyclohexenecarboxamide (2/1 inclusion
 compound)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o646
_journal_page_last               o648
_journal_paper_doi               10.1107/S1600536803008080
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '2C34 H34 O4, C13 H19 N O2'
_chemical_formula_moiety         '2C34 H34 O4, C13 H19 N O2'
_chemical_formula_sum            'C81 H87 N O10'
_chemical_formula_weight         1234.58
_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'
_cell_angle_alpha                90
_cell_angle_beta                 93.338(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.4041(16)
_cell_length_b                   34.308(4)
_cell_length_c                   9.5158(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    248
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      25.3
_cell_volume                     3390.8(8)
_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
;
SIR92 (Altomare et al., 1994)
;
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_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  0.081
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6683
_diffrn_reflns_theta_full        65.0
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        4.71
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     833
_refine_ls_number_reflns         5806
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.125P)^2^+0.2381P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1723
_reflns_number_gt                4617
_reflns_number_total             5806
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6022.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2202173
_cod_database_fobs_code          2202173