#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:37:57 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181265 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/43/2234351.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2234351_Fobs loop_ _publ_author_name 'Siddiqui, Hamid Latif' 'Ahmad, Matloob' 'Gul, Salman' 'Siddiqui, Waseeq Ahmad' 'Parvez, Masood' _publ_section_title ; 2-[2-(3-Chlorophenyl)-2-oxoethyl]-4-hydroxy-3-(3-methoxybenzoyl)-2H-1\l^6^,2-benzothiazine-1,1-dione ; _journal_coeditor_code PK2394 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o980 _journal_page_last o981 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 116.546 _cell_angle_beta 105.322 _cell_angle_gamma 97.238 _cell_length_a 10.2562 _cell_length_b 10.9602 _cell_length_c 11.3861 _exptl_crystal_F_000 500.00 _reflns_d_resolution_high 0.7673 _cod_data_source_file pk2394Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound X' _shelx_refln_list_code 4 _shelx_f_calc_maximum 87.80 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 154.63 154.64 6.19 o 3 0 0 1706.00 1696.42 22.11 o 4 0 0 35.06 23.21 0.52 o 5 0 0 44.36 51.35 0.96 o 6 0 0 888.49 873.76 24.90 o 7 0 0 85.10 81.84 2.62 o 8 0 0 1397.84 1463.33 24.19 o 9 0 0 96.00 96.10 2.93 o 10 0 0 307.50 307.83 9.45 o 11 0 0 41.34 46.06 1.77 o 12 0 0 23.89 28.25 1.81 o -12 1 0 59.83 58.84 2.67 o -11 1 0 0.43 0.61 1.46 o -10 1 0 206.23 214.02 6.18 o -9 1 0 9.17 8.64 1.03 o -8 1 0 835.43 862.86 17.27 o -7 1 0 110.39 116.64 6.65 o -6 1 0 552.95 506.25 19.31 o -5 1 0 165.54 173.72 2.77 o -4 1 0 5.94 3.66 0.36 o -3 1 0 3863.00 3632.80 46.84 o -2 1 0 26.58 20.33 0.57 o -1 1 0 225.17 214.55 5.03 o 0 1 0 717.60 386.27 13.14 o 1 1 0 4717.59 4513.42 80.17 o 2 1 0 1076.60 1089.25 13.16 o 3 1 0 837.65 816.98 10.15 o 4 1 0 475.20 477.11 6.35 o 5 1 0 1543.35 1624.99 27.65 o 6 1 0 42.00 32.71 1.04 o 7 1 0 820.60 844.65 14.18 o 8 1 0 65.47 59.83 5.47 o 9 1 0 54.48 63.65 10.55 o 10 1 0 21.54 17.47 1.00 o 11 1 0 2.89 2.81 1.06 o 12 1 0 78.76 75.56 5.50 o -12 2 0 5.03 7.41 2.05 o -11 2 0 24.38 21.72 2.77 o -10 2 0 76.91 82.25 4.63 o -9 2 0 4595.45 4676.54 108.78 o -8 2 0 26.59 30.21 4.33 o -7 2 0 209.54 210.54 5.90 o -6 2 0 921.34 854.22 27.99 o -5 2 0 278.36 248.21 8.66 o -4 2 0 1.38 2.13 0.70 o -3 2 0 306.60 308.78 3.96 o -2 2 0 606.45 609.00 8.20 o -1 2 0 4418.56 4203.40 74.77 o 0 2 0 92.59 70.47 1.29 o 1 2 0 98.04 109.62 1.67 o 2 2 0 1458.23 1529.93 22.25 o 3 2 0 225.79 178.97 2.22 o 4 2 0 5.66 2.15 0.27 o 5 2 0 101.92 81.44 1.48 o 6 2 0 41.51 36.63 1.80 o 7 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3831.18 4253.53 54.72 o -3 4 0 162.21 164.65 3.03 o -2 4 0 3007.77 3118.15 80.90 o -1 4 0 541.46 568.12 11.85 o 0 4 0 185.31 188.92 7.41 o 1 4 0 1.69 1.41 0.20 o 2 4 0 251.89 261.55 8.18 o 3 4 0 795.24 757.39 9.77 o 4 4 0 6.47 5.82 0.37 o 5 4 0 0.17 1.08 0.74 o 6 4 0 381.43 343.92 5.21 o 7 4 0 676.17 687.08 10.70 o 8 4 0 38.61 37.04 2.80 o 9 4 0 68.77 63.06 4.07 o 10 4 0 118.52 113.14 4.23 o -12 5 0 126.71 146.74 6.81 o -11 5 0 29.34 34.69 1.92 o -10 5 0 9.97 10.76 1.02 o -9 5 0 445.86 438.31 22.14 o -8 5 0 120.41 114.66 2.91 o -7 5 0 24.67 23.64 0.87 o -6 5 0 88.64 105.46 1.85 o -5 5 0 129.57 130.24 2.32 o -4 5 0 146.51 147.54 2.63 o -3 5 0 1995.39 2026.91 28.54 o -2 5 0 70.63 79.57 2.74 o -1 5 0 228.59 239.08 5.87 o 0 5 0 759.01 736.60 12.14 o 1 5 0 2082.28 2228.83 37.92 o 2 5 0 207.64 228.18 5.17 o 3 5 0 344.65 347.72 5.66 o 4 5 0 175.23 172.76 2.97 o 5 5 0 18.85 16.02 1.71 o 6 5 0 48.01 47.87 3.58 o 7 5 0 1.68 2.47 2.36 o 8 5 0 1.43 1.13 0.45 o 9 5 0 98.83 93.03 3.35 o -12 6 0 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412.38 6.24 o 4 7 0 569.43 572.25 28.23 o 5 7 0 19.97 20.44 0.98 o 6 7 0 32.89 32.18 7.48 o 7 7 0 252.31 268.24 6.80 o 8 7 0 129.44 124.95 8.08 o -11 8 0 9.18 14.06 4.15 o -10 8 0 0.25 -0.16 1.89 o -9 8 0 41.96 34.86 4.11 o -8 8 0 2.60 1.58 0.66 o -7 8 0 598.23 556.44 12.06 o -6 8 0 446.16 443.15 9.36 o -5 8 0 31.17 31.87 4.10 o -4 8 0 14.32 13.33 1.46 o -3 8 0 1461.70 1447.23 21.62 o -2 8 0 5.60 3.95 1.84 o -1 8 0 2.38 3.35 0.52 o 0 8 0 3.05 2.21 0.45 o 1 8 0 284.42 281.73 16.98 o 2 8 0 2.17 3.35 1.22 o 3 8 0 104.37 96.48 2.85 o 4 8 0 157.53 153.08 16.15 o 5 8 0 1.22 4.27 1.47 o 6 8 0 183.40 190.64 6.74 o 7 8 0 151.34 148.37 6.39 o -11 9 0 12.25 18.07 2.13 o -9 9 0 8.92 15.49 2.11 o -8 9 0 7.80 9.90 1.06 o -7 9 0 0.59 4.66 1.05 o -6 9 0 9.89 5.95 0.79 o -5 9 0 394.64 381.82 8.42 o -4 9 0 105.14 106.97 2.71 o -3 9 0 83.57 72.40 1.73 o -2 9 0 457.28 448.26 16.02 o -1 9 0 31.39 33.43 1.86 o 0 9 0 49.38 54.65 1.82 o 1 9 0 5.73 5.20 1.38 o 2 9 0 6.65 1.95 1.67 o 3 9 0 103.73 112.87 7.40 o 4 9 0 36.13 42.44 2.24 o 5 9 0 1.20 2.11 0.89 o 6 9 0 47.43 49.04 2.65 o -10 10 0 21.45 20.88 1.96 o -9 10 0 38.71 35.27 1.90 o -8 10 0 103.32 104.22 11.43 o -7 10 0 44.13 31.99 5.45 o -6 10 0 34.31 37.68 1.66 o -5 10 0 271.87 277.03 8.07 o -4 10 0 0.05 0.36 0.92 o -3 10 0 71.76 71.84 2.91 o -2 10 0 0.00 1.15 0.89 o -1 10 0 91.05 86.08 4.64 o 0 10 0 365.61 351.67 16.82 o 1 10 0 0.07 1.22 0.73 o 2 10 0 1.85 0.65 0.82 o 3 10 0 0.08 0.48 0.82 o 4 10 0 105.04 102.97 4.95 o -9 11 0 47.99 41.35 5.10 o -8 11 0 26.11 28.49 3.58 o -7 11 0 40.51 41.45 2.59 o -6 11 0 21.35 22.04 3.69 o -5 11 0 4.35 3.66 0.78 o -4 11 0 18.42 18.84 3.73 o -3 11 0 35.21 30.01 5.23 o -2 11 0 46.54 49.97 5.18 o -1 11 0 12.40 11.67 1.54 o 1 11 0 12.90 10.64 1.24 o 2 11 0 206.50 240.16 8.68 o 3 11 0 73.51 62.66 3.29 o -7 12 0 23.49 31.49 2.13 o -6 12 0 0.99 -0.82 1.14 o -5 12 0 38.96 26.25 2.13 o -4 12 0 13.78 14.00 1.62 o -3 12 0 0.83 -1.22 0.90 o -2 12 0 22.61 24.79 1.98 o -1 12 0 30.92 28.14 2.30 o 0 12 0 13.98 15.10 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44.92 46.42 2.83 o -1 -6 14 6.59 4.17 1.07 o 0 -6 14 28.38 34.07 2.32 o -7 -5 14 14.44 10.90 2.91 o -6 -5 14 19.37 17.05 2.61 o -5 -5 14 6.06 6.28 0.90 o -4 -5 14 85.73 74.16 2.96 o -3 -5 14 41.55 35.89 1.73 o -2 -5 14 45.39 56.80 3.00 o -1 -5 14 29.44 30.29 2.38 o 0 -5 14 65.75 57.48 3.29 o -7 -4 14 69.34 57.52 3.11 o -6 -4 14 21.19 17.88 1.30 o -5 -4 14 6.24 6.45 0.96 o -4 -4 14 207.63 203.32 6.70 o -3 -4 14 65.59 67.47 3.41 o -2 -4 14 28.19 32.10 2.25 o -1 -4 14 0.90 2.77 0.90 o -6 -3 14 21.65 14.28 3.61 o -5 -3 14 48.60 47.16 2.24 o -4 -3 14 230.36 233.49 9.39 o -3 -3 14 164.55 156.63 6.56 o -2 -3 14 1.31 0.73 1.07 o -5 -2 14 13.51 16.83 2.67 o -4 -2 14 10.80 17.88 2.52 o