#------------------------------------------------------------------------------ #$Date: 2008-01-26 17:25:03 +0000 (Sat, 26 Jan 2008) $ #$Revision: 20 $ #$URL: svn://www.crystallography.net/cod/cif/2/2004929.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2004929 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume C52 _journal_page_first 1266 _journal_page_last 1268 _publ_section_title ; A Kryptoracemic Hydroperoxide ; _chemical_formula_moiety 'C16 H19 N1 O2 Si1' _chemical_formula_sum 'C16 H19 N1 O2 Si1' _chemical_formula_weight 285.42 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _cell_length_a 9.734(1) _cell_length_b 17.075(1) _cell_length_c 9.764(1) _cell_angle_alpha 90 _cell_angle_beta 96.40(1) _cell_angle_gamma 90 _cell_volume 1612.8(4) _cell_formula_units_z 4 _exptl_crystal_density_diffrn 1.176 _cell_measurement_temperature 295 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Si1A 0.57600(6) 1 0.23086(7) 0.0546(2) O1A 0.5467(2) 0.88827(9) -0.0659(1) 0.0516(4) O2A 0.4903(2) 0.9637(1) -0.1125(2) 0.0619(5) N1A 0.3159(2) 0.9352(1) 0.1602(2) 0.0453(4) C1A 0.4455(2) 0.9287(1) 0.1430(2) 0.0434(5) C2A 0.4719(2) 0.8621(1) 0.0434(2) 0.0432(5) C3A 0.3257(2) 0.8358(1) -0.0022(2) 0.0418(5) C4A 0.2380(2) 0.8807(1) 0.0729(2) 0.0416(5) C5A 0.2733(2) 0.7797(1) -0.0903(2) 0.0504(6) C6A 0.1274(2) 0.7669(1) -0.1106(2) 0.0508(6) C7A 0.0668(3) 0.7091(2) -0.2016(3) 0.0699(8) C8A -0.0731(3) 0.6967(2) -0.2171(3) 0.0782(9) C9A -0.1584(3) 0.7438(2) -0.1467(3) 0.0772(8) C10A -0.1040(2) 0.8008(2) -0.0596(3) 0.0646(7) C11A 0.0402(2) 0.8135(1) -0.0362(2) 0.0495(6) C12A 0.0982(2) 0.8712(1) 0.0569(2) 0.0482(5) C13A 0.5616(2) 0.7977(2) 0.1134(3) 0.0606(7) C14A 0.7462(3) 0.9897(2) 0.1629(3) 0.095(1) C15A 0.5003(4) 1.0978(2) 0.1922(3) 0.084(1) C16A 0.5919(3) 0.9785(2) 0.4173(3) 0.0747(9) Si1B 0.08680(8) 1.04709(5) 0.72225(7) 0.0705(2) O1B 0.0701(2) 0.9705(1) 0.3884(2) 0.0640(5) O2B 0.1987(2) 1.0127(1) 0.3733(2) 0.0598(4) N1B 0.2843(2) 0.9318(1) 0.6767(2) 0.0525(5) C1B 0.1647(2) 0.9609(1) 0.6334(2) 0.0540(6) C2B 0.0965(2) 0.9179(2) 0.5038(2) 0.0549(6) C3B 0.2041(2) 0.8573(1) 0.4832(2) 0.0494(5) C4B 0.3133(2) 0.8681(1) 0.5884(2) 0.0481(5) C5B 0.2068(2) 0.7987(1) 0.3906(2) 0.0548(6) C6B 0.3227(2) 0.7479(1) 0.3982(2) 0.0540(6) C7B 0.3288(3) 0.6839(2) 0.3064(3) 0.0708(8) C8B 0.4391(3) 0.6347(2) 0.3172(3) 0.0820(9) C9B 0.5491(3) 0.6481(2) 0.4160(3) 0.0821(8) C10B 0.5496(3) 0.7092(2) 0.5057(3) 0.0721(8) C11B 0.4348(2) 0.7606(1) 0.5012(2) 0.0539(6) C12B 0.4278(2) 0.8223(1) 0.5983(2) 0.0544(6) C13B -0.0440(3) 0.8831(2) 0.5204(3) 0.084(1) C14B 0.0369(4) 1.1226(2) 0.5914(3) 0.111(1) C15B -0.0687(3) 1.0143(3) 0.7989(3) 0.107(1) C16B 0.2150(4) 1.0829(2) 0.8614(3) 0.096(1) H2OA 0.408(3) 0.950(2) -0.169(3) 0.10(1) H2OB 0.223(3) 0.979(2) 0.303(3) 0.12(1) H5A 0.3331 0.7488 -0.1386 0.0656 H7A 0.1241 0.6782 -0.2529 0.0908 H8A -0.1117 0.6561 -0.2757 0.1017 H9A -0.2556 0.7360 -0.1596 0.1004 H10A -0.1642 0.8328 -0.0135 0.0840 H12A 0.0409 0.9027 0.1072 0.0627 H131A 0.5184 0.7770 0.1882 0.0787 H132A 0.5731 0.7572 0.0489 0.0787 H133A 0.6494 0.8186 0.1468 0.0787 H141A 0.8099 1.0260 0.2083 0.1235 H142A 0.7799 0.9379 0.1790 0.1235 H143A 0.7357 1.0000 0.0667 0.1235 H151A 0.5609 1.1369 0.2335 0.1088 H152A 0.4875 1.1055 0.0952 0.1088 H153A 0.4137 1.1014 0.2279 0.1088 H161A 0.6568 1.0134 0.4647 0.0971 H162A 0.5045 0.9850 0.4505 0.0971 H163A 0.6225 0.9261 0.4327 0.0971 H5B 0.1317 0.7916 0.3208 0.0712 H7B 0.2545 0.6754 0.2363 0.0921 H8B 0.4405 0.5912 0.2567 0.1066 H9B 0.6264 0.6138 0.4218 0.1067 H10B 0.6276 0.7176 0.5717 0.0937 H12B 0.5018 0.8311 0.6686 0.0707 H131B -0.0357 0.8473 0.5953 0.1089 H132B -0.1063 0.9238 0.5380 0.1089 H133B -0.0782 0.8564 0.4383 0.1089 H141B -0.0022 1.1661 0.6337 0.1440 H142B 0.1163 1.1391 0.5508 0.1440 H143B -0.0292 1.1015 0.5222 0.1440 H151B -0.1074 1.0573 0.8430 0.1389 H152B -0.1348 0.9945 0.7284 0.1389 H153B -0.0440 0.9742 0.8645 0.1389 H161B 0.1774 1.1259 0.9065 0.1252 H162B 0.2376 1.0420 0.9260 0.1252 H163B 0.2960 1.0992 0.8235 0.1252