data_2003259 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 509 _journal_page_last 511 _publ_section_title ; Methyl 3-[2-(tert-Butylthio)phenyl]propenoate ; _chemical_formula_moiety 'C14 H18 O2 S' _chemical_formula_sum 'C14 H18 O2 S' _chemical_formula_weight 250.34 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _symmetry_space_group_name_H-M 'P 21/n' _cell_length_a 5.8813(14) _cell_length_b 15.474(3) _cell_length_c 14.919(6) _cell_angle_alpha 90.00 _cell_angle_beta 95.64(3) _cell_angle_gamma 90.00 _cell_volume 1351.2(7) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.231 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 60 _cell_measurement_theta_min 10 _cell_measurement_theta_max 16 _exptl_absorpt_coefficient_mu 0.228 _cell_measurement_temperature 150.0(2) _exptl_crystal_description blocks _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.35 _exptl_crystal_colour Colourless _chemical_compound_source ; The title compound was made by a Wittig reaction of 2-(t-butylthio)benzalde- hyde with methyl triphenylphosphoranylidenacetate in dichloromethane (MacPherson, 1994; Cadogan, MacPherson & McNab, 1994). Crystals were grown from hexane solution. ; _diffrn_measurement_device 'Stoe Stadi-4 four-circle diffractometer' _diffrn_measurement_method ; \w-2\q scans of variable width using on-line profile-fitting (Clegg, 1981) ; _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 3471 _reflns_number_total 2379 _reflns_number_observed 2028 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.0112 _diffrn_reflns_theta_max 25.06 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 17 _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0295 _refine_ls_wR_factor_obs 0.0727 _refine_ls_wR_factor_all 0.0803 _refine_ls_goodness_of_fit_obs 1.071 _refine_ls_goodness_of_fit_all 1.063 _refine_ls_number_reflns 2366 _refine_ls_number_parameters 154 _refine_ls_hydrogen_treatment ; H atoms placed in calculated positions, with U~iso~ = 1.2U~eq~ of the carbon atom on which the hydrogen atom is riding ; _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(Fo^2^)+(0.0362P)^2^+0.5806P] _refine_ls_shift/esd_max 0.029 _refine_diff_density_max 0.181 _refine_diff_density_min -0.258 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.001 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006 'S' 'S' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1246 0.123 loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C1 1 0.5699(3) 0.53306(10) 0.25586(9) 0.0240(3) C2 1 0.3632(3) 0.50441(10) 0.20951(9) 0.0247(3) C3 1 0.2175(3) 0.56423(11) 0.16317(11) 0.0322(4) H3 1 0.0740(3) 0.54512(11) 0.13354(11) 0.039 C4 1 0.2770(3) 0.65017(12) 0.15906(11) 0.0379(4) H4 1 0.1749(3) 0.69041(12) 0.12690(11) 0.045 C5 1 0.4836(3) 0.67828(11) 0.20171(11) 0.0358(4) H5 1 0.5278(3) 0.73774(11) 0.19739(11) 0.043 C6 1 0.6260(3) 0.62073(10) 0.24976(11) 0.0303(4) H6 1 0.7671(3) 0.64110(10) 0.28035(11) 0.036 C7 1 0.7185(3) 0.47344(10) 0.31084(9) 0.0238(3) H7 1 0.6635(3) 0.41531(10) 0.31503(9) 0.029 C8 1 0.9192(3) 0.49057(10) 0.35580(10) 0.0241(3) H8 1 0.9829(3) 0.54762(10) 0.35430(10) 0.029 C9 1 1.0447(3) 0.42195(10) 0.40793(9) 0.0229(3) O9 1 0.9741(2) 0.35037(7) 0.42082(7) 0.0308(3) O10 1 1.2549(2) 0.44878(7) 0.43987(7) 0.0292(3) C10 1 1.3961(3) 0.38478(11) 0.48858(12) 0.0339(4) H10A 1 1.5414(3) 0.41015(11) 0.50836(12) 0.041 H10B 1 1.3238(3) 0.36537(11) 0.53992(12) 0.041 H10C 1 1.4183(3) 0.33655(11) 0.44990(12) 0.041 S 1 0.27503(6) 0.39442(3) 0.21009(2) 0.02445(12) C1B 1 0.3771(2) 0.34955(10) 0.10608(10) 0.0252(3) C2B 1 0.2647(3) 0.39574(13) 0.02310(11) 0.0376(4) H2B1 1 0.3199(3) 0.37176(13) -0.03002(11) 0.045 H2B2 1 0.1019(3) 0.38889(13) 0.01994(11) 0.045 H2B3 1 0.3024(3) 0.45607(13) 0.02716(11) 0.045 C3B 1 0.2991(3) 0.25586(12) 0.10687(12) 0.0384(4) H3B1 1 0.3451(3) 0.22653(12) 0.05490(12) 0.046 H3B2 1 0.3664(3) 0.22783(12) 0.16046(12) 0.046 H3B3 1 0.1357(3) 0.25420(12) 0.10566(12) 0.046 C4B 1 0.6358(3) 0.35467(13) 0.10938(12) 0.0357(4) H4B1 1 0.6839(3) 0.33097(13) 0.05486(12) 0.043 H4B2 1 0.6831(3) 0.41395(13) 0.11512(12) 0.043 H43 1 0.7036(3) 0.32233(13) 0.16003(12) 0.043 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 C1 0.0297(8) 0.0013(6) 0.0046(6) 0.0230(8) -0.0007(6) 0.0197(7) C2 0.0288(8) 0.0017(6) 0.0051(6) 0.0258(8) -0.0011(6) 0.0201(7) C3 0.0339(9) 0.0092(7) -0.0005(7) 0.0363(9) 0.0002(7) 0.0258(8) C4 0.0508(11) 0.0163(8) 0.0011(8) 0.0337(10) 0.0048(7) 0.0286(9) C5 0.0564(11) 0.0045(8) 0.0071(8) 0.0217(8) 0.0027(7) 0.0300(9) C6 0.0392(9) -0.0012(7) 0.0019(7) 0.0246(8) -0.0003(6) 0.0267(8) C7 0.0312(8) -0.0017(6) 0.0035(6) 0.0203(7) -0.0009(6) 0.0200(7) C8 0.0279(8) -0.0016(6) 0.0042(6) 0.0201(7) -0.0016(6) 0.0247(7) C9 0.0265(8) -0.0010(6) 0.0039(6) 0.0238(8) -0.0048(6) 0.0186(7) O9 0.0337(6) -0.0041(5) -0.0012(5) 0.0241(6) 0.0044(5) 0.0338(6) O10 0.0279(6) -0.0015(5) -0.0058(5) 0.0237(6) 0.0010(5) 0.0344(6) C10 0.0315(9) 0.0033(7) -0.0071(7) 0.0300(9) 0.0013(7) 0.0380(9) S 0.0243(2) -0.0031(2) 0.00459(14) 0.0281(2) -0.0026(2) 0.0214(2) C1B 0.0207(8) -0.0003(6) 0.0028(6) 0.0335(9) -0.0060(6) 0.0217(7) C2B 0.0355(9) 0.0048(8) 0.0012(7) 0.0555(12) -0.0014(8) 0.0215(8) C3B 0.0387(10) -0.0053(8) 0.0090(8) 0.0372(10) -0.0130(8) 0.0403(10) C4B 0.0232(8) 0.0010(8) 0.0066(7) 0.0484(11) -0.0072(8) 0.0361(9)