Structure of a <i>syn</i>-aldol addition product of benzaldehyde and a prolinol-derived <i>O</i>-silacyclopentyl ketene <i>N</i>,<i>O</i>-acetal
Marsh, R. E.; Schaefer, W. P.; Kephart, S. E.; Myers, A. G.; Acta Crystallographica Section C 49 (1993) 185–188; doi:10.1107/S0108270192008825

data_2002112
_publ_section_title
;
 Structure of a <i>syn</i>-aldol addition product of benzaldehyde and a
 prolinol-derived <i>O</i>-silacyclopentyl ketene
 <i>N</i>,<i>O</i>-acetal
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              185
_journal_page_last               188
_journal_paper_doi               10.1107/S0108270192008825
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C19 H27 N O3 Si'
_chemical_formula_weight         345.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 104.06(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.410(2)
_cell_length_b                   15.438(2)
_cell_length_c                   9.808(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      16
_cell_measurement_theta_min      6
_cell_volume                     941.5(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents
'0.033 for 1384 reflections with 2 observations'
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3582
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        within_counting_statistics
_diffrn_standards_interval_time  150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.14
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.22
_exptl_crystal_description       'triangular prism'
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.28
_refine_ls_extinction_coef       1.2E-6(4)_(secondary)
_refine_ls_extinction_method     'Larson (1967)'
_refine_ls_goodness_of_fit_obs   1.75
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1728
_refine_ls_R_factor_obs
;    0.055 for reflections with F~o~^2^>0, 0.043 for
     reflections with F~o~^2^>3\s(F~o~^2^)
;
_refine_ls_shift/esd_max         0.14
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         '0.007, 0.006'
_reflns_number_observed          1728
_reflns_number_total             1728
_reflns_observed_criterion       F~o~^2^>3\s(F~o~^2^)
_cod_data_source_file            st1017.cif
_cod_data_source_block           st1017_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\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 = 1/[\s^2^(F~o~^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        941.5(3)
_cod_database_code               2002112