data_2002112
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 185
_journal_page_last 188
loop_
_publ_author_name
'Marsh, R.E.'
'Schaefer, P.'
'Kephart, S.E.'
'Myers, A.G.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C19 H27 N O3 Si'
_chemical_formula_weight 345.50
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 1 21 1'
_symmetry_space_group_name_Hall 'P 2y1'
_cell_length_a 6.410(2)
_cell_length_b 15.438(2)
_cell_length_c 9.808(2)
_cell_angle_alpha 90
_cell_angle_beta 104.06(2)
_cell_angle_gamma 90
_cell_volume 941.5(3)
_cell_formula_units_Z 2
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 6
_cell_measurement_theta_max 16
_cell_measurement_temperature 295
_exptl_crystal_description 'triangular prism'
_exptl_crystal_colour 'colorless'
_exptl_crystal_size_max 0.44
_exptl_crystal_size_mid 0.24
_exptl_crystal_size_min 0.24
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.22
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 0.14
_exptl_absorpt_correction_type 'none'
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_measurement_device 'Enraf-Nonius CAD-4'
_diffrn_measurement_method '\q-2\q'
_diffrn_reflns_number 3582
_diffrn_reflns_av_R_equivalents
'0.033 for 1384 reflections with 2 observations'
_diffrn_reflns_theta_max 25
_diffrn_reflns_limit_h_min -7
_diffrn_reflns_limit_h_max 7
_diffrn_reflns_limit_k_min -18
_diffrn_reflns_limit_k_max 18
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 11
_diffrn_standards_number 3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time 150
_diffrn_standards_decay_% within_counting_statistics
_reflns_number_total 1728
_reflns_number_observed 1728
_reflns_observed_criterion 'F~o~^2^>3\s(F~o~^2^)'
_refine_ls_structure_factor_coef Fsqd
_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_wR_factor_obs '0.007, 0.006'
_refine_ls_goodness_of_fit_obs 1.75
_refine_ls_number_reflns 1728
_refine_ls_number_parameters 217
_refine_ls_hydrogen_treatment 'noref'
_refine_ls_weighting_scheme '1/[\s^2^(F~o~^2^)]'
_refine_ls_shift/esd_max 0.14
_refine_diff_density_max 0.35
_refine_diff_density_min -0.28
_refine_ls_extinction_method 'Larson (1967)'
_refine_ls_extinction_coef 1.2E-6(4)_(secondary)
_atom_type_scat_source 'Cromer & Waber (1974)'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Si .1889(2) .5000 .38120(10)
   .0492(3)
O1 .2255(4) .3970(2) .3560(3) .0498(7)
O2 .3040(5) .5318(2) .5408(3) .0670(9)
C1 .4262(6) .3527(3) .3867(4) .0448(10)
C2 .4719(6) .3160(3) .2539(4) .0445(9)
C3 .6718(7) .2829(3) .2572(5) .0579(12)
C4 .7147(8) .2472(3) .1375(6) .0705(14)
C5 .5594(9) .2442(3) .0139(6) .0713(15)
C6 .3614(8) .2778(3) .0098(5) .0677(14)
C7 .3153(7) .3140(5) .1277(5) .0554(11)
C8 .4202(6) .2816(3) .4978(4) .0491(10)
C9 .2794(8) .2057(3) .4391(5) .0645(13)
C10 .3390(7) .3267(3) .6131(5) .0517(11)
O3 .1569(5) .3181(2) .6260(3) .0652(8)
N .4759(6) .3849(3) .6939(4) .0541(9)
C11 .7113(8) .3890(5) .7140(6) .0957(19)
C12 .7756(10) .4441(6) .8460(7) .125(3)
C13 .5964(11) .5061(5) .8377(6) .111(2)
C14 .3945(8) .4551(4) .7663(5) .0709(14)
C15 .2293(8) .5092(4) .6619(5) .0724(14)
C16 -.1024(7) .5212(3) .3208(5) .0625(13)
C17 -.1143(8) .5963(4) .2206(6) .0838(16)
C18 .0665(11) .5995(5) .1573(8) .121(2)
C19 .2796(7) .5729(3) .2575(5) .0623(13)
H1 .5410 .3911 .4254 ?
H3 .7815 .2839 .3425 ?
H4 .8548 .2258 .1408 ?
H5 .5884 .2184 -.0669 ?
H6 .2518 .2768 -.0756 ?
H7 .1770 .3375 .1230 ?
H8 .5595 .2572 .5322 ?
H9A .3246 .1824 .3610 ?
H9B .2929 .1621 .5096 ?
H9C .1347 .2238 .4101 ?
H11A .7486 .4176 .6391 ?
H11B .7730 .3336 .7285 ?
H12A .9083 .4717 .8515 ?
H12B .7907 .4071 .9285 ?
H13A .6160 .5547 .7814 ?
H13B .5894 .5255 .9276 ?
H14 .3196 .4365 .8331 ?
H15A .2010 .5602 .7079 ?
H15B .1010 .4760 .6336 ?
H16A -.1621 .5364 .3981 ?
H16B -.1768 .4726 .2738 ?
H17A -.1123 .6495 .2732 ?
H17B -.2450 .5936 .1511 ?
H18A .0806 .6536 .1187 ?
H18B .0384 .5568 .0795 ?
H19A .3488 .6228 .3038 ?
H19B .3717 .5440 .2104 ?