3-<i>tert</i>-Butyl-4-methyl-2-phenyl-3-(trimethylsilyloxy)oxetane and 2-(2-Benzyloxyphenyl)-3-<i>tert</i>-butyl-3-(trimethylsilyloxy)oxetane
Kotila, S.; Jäntti, A.; Penttinen, S.; Bach, T.; Acta Crystallographica Section C 52 (1996) 1722–1725; doi:10.1107/S0108270196002740

data_2005135
_publ_section_title
;
 3-<i>tert</i>-Butyl-4-methyl-2-phenyl-3-(trimethylsilyloxy)oxetane and
 2-(2-Benzyloxyphenyl)-3-<i>tert</i>-butyl-3-(trimethylsilyloxy)oxetane
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1722
_journal_page_last               1725
_journal_paper_doi               10.1107/S0108270196002740
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C23 H32 O3 Si'
_chemical_formula_weight         384.58
_chemical_melting_point          343.5
_chemical_name_common
;
2-(2-Benzyloxyphenyl)-3-(tert-butyl)-3-[(trimethylsilyl)oxy]oxetane
;
_chemical_name_systematic
;
2-(2-benzyloxyphenyl)-3-(1,1-dimethylethyl)-3-[(trimethylsilyl)oxy]-
oxacyclobutane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.701(2)
_cell_length_b                   10.1530(10)
_cell_length_c                   15.420(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      10.0
_cell_volume                     2287.9(5)
_computing_cell_refinement       'CAD-4 Express'
_computing_data_collection       'CAD-4 Express (Enraf-Nonius, 1992)'
_computing_data_reduction        'own programs'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4009
_diffrn_reflns_theta_max         24.6
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.052
_refine_ls_goodness_of_fit_obs   1.073
_refine_ls_hydrogen_treatment    'H atoms: rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_restrained_S_obs      1.073
_refine_ls_R_factor_all          0.072
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0805P)^2^+0.4521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.147
_refine_ls_wR_factor_obs         0.123
_reflns_number_observed          2942
_reflns_number_total             3850
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1113.cif
_cod_data_source_block           II
_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^)+(0.0805P)^2^+0.4521P] 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^)+(0.0805P)^2^+0.4521P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005135