<i>N</i>-[1-(Silatran-1-yl)propyl]pentafluorobenzamide
Lahtinen, Tanja; Rissanen, Kari; Acta Crystallographica Section E 63 (2007) o4114–o4114; doi:10.1107/S1600536807044777

data_2215383
_publ_section_title
;
 <i>N</i>-[1-(Silatran-1-yl)propyl]pentafluorobenzamide
;
_journal_coeditor_code           BT2508
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4114
_journal_page_last               o4114
_journal_paper_doi               10.1107/S1600536807044777
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H19 F5 N2 O4 Si'
_chemical_formula_moiety         'C16 H19 F5 N2 O4 Si'
_chemical_formula_sum            'C16 H19 F5 N2 O4 Si'
_chemical_formula_weight         426.42
_chemical_name_common
<i>N</i>-[1-(Silatran-1-yl)propyl]pentafluorobenzamide
_chemical_name_systematic
;
<i>N</i>-[3-(5-aza-2,8,9-trioxa-1-silabicyclo[3.3.3]undecan-1-yl)propyl]
pentafluorobenzamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 110.5680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2027(4)
_cell_length_b                   7.6207(2)
_cell_length_c                   16.2411(4)
_cell_measurement_reflns_used    15147
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      27.103
_cell_measurement_theta_min      2.546
_cell_volume                     1761.67(8)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2004)'
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD with APEXII detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5912
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0296P)^2^+1.504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                2456
_reflns_number_total             3099
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2508.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215383
_cod_database_fobs_code          2215383