Structure of the naphthylurethane of <i>trans</i>-β-ionol, a severely nonplanar 1,3-diene
Beddoes, R. L.; Gorman, A. A.; Unett, D. J.; Acta Crystallographica Section C 49 (1993) 2007–2009; doi:10.1107/S0108270193004627

data_2001252
_publ_section_title
;
 Structure of the naphthylurethane of <i>trans</i>-\b-ionol, a severely
 nonplanar 1,3-diene
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2007
_journal_page_last               2009
_journal_paper_doi               10.1107/S0108270193004627
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C24 H28 N O2'
_chemical_formula_weight         362.49
_chemical_name_common            trans-\b-ionyl-1-naphthylurethane
_chemical_name_systematic
'4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-yl naphthalenecarbamoate'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_type_scat_source           'IntTabIV(Cromer & Waber, 1974)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   27.9610(10)
_cell_length_b                   8.154(4)
_cell_length_c                   9.340(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      10.81
_cell_measurement_theta_min      10.03
_cell_volume                     2129.5(11)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1984
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.07
_exptl_absorpt_correction_T_max  1.14
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.13
_exptl_crystal_description       tabular
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.22
_refine_ls_goodness_of_fit_obs   2.05
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     153
_refine_ls_number_reflns         790
_refine_ls_R_factor_obs          0.083
_refine_ls_shift/esd_max         0.07
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.081
_reflns_number_observed          791
_reflns_number_total             1984
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ha1043.cif
_cod_data_source_block           ha1043_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2129(2)
_cod_original_formula_sum        'C24 H28 N1 O2'
_cod_database_code               2001252