<i>rel</i>-(1<i>R</i>,6<i>S</i>,7<i>S</i>,8<i>R</i>,9<i>S</i>)-9-Methyl-8-phenyl-6-[(1<i>S</i>,2<i>R</i>)-(2-phenylcyclohexyl)oxy]-4-aza-3,5-dioxatricyclo[5.2.1.0^4,9^]decane
Dixon, J. A.; Swiss, K. A.; Denmark, S. E.; Acta Crystallographica Section C 52 (1996) 2561–2563; doi:10.1107/S0108270196006671

data_2005469
_publ_section_title
<i>rel</i>-(1<i>R</i>,6<i>S</i>,7<i>S</i>,8<i>R</i>,9<i>S</i>)-9-Methyl-8-phenyl-6-[(1<i>S</i>,2<i>R</i>)-(2-phenylcyclohexyl)oxy]-4-aza-3,5-dioxatricyclo[5.2.1.0^4,9^]decane
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2561
_journal_page_last               2563
_journal_paper_doi               10.1107/S0108270196006671
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C26 H31 N O3'
_chemical_formula_moiety         'C26 H31 N O3'
_chemical_formula_structural     'C26 H31 N O3'
_chemical_formula_sum            'C26 H31 N O3'
_chemical_formula_weight         405.52
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                64.636(2)
_cell_angle_beta                 84.154(2)
_cell_angle_gamma                83.762(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8583(3)
_cell_length_b                   10.76310(10)
_cell_length_c                   11.3841(3)
_cell_measurement_reflns_used    2389
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      1.98
_cell_volume                     1082.96(5)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CIFTAB SHELXL93'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measurement_device       'Siemens CCD'
_diffrn_measurement_method       '\w--\q scan profile'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6949
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_time  '390 min'
_diffrn_standards_number         '136 frames'
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.03
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0470P)^2^+0.1452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.126
_refine_ls_wR_factor_obs         0.1011
_reflns_number_observed          2905
_reflns_number_total             4827
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            bk1243.cif
_cod_data_source_block           1
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0470P)^2^+0.1452P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0470P)^2^+0.1452P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1082.96(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2005469