data_2239623 _cell_angle_alpha 90.000 _cell_angle_beta 102.242 _cell_angle_gamma 90.000 _cell_length_a 26.3250 _cell_length_b 7.0628 _cell_length_c 25.3054 _exptl_crystal_F_000 2080.00 _reflns_d_resolution_high 0.7694 _[local]_cod_data_source_file rn2125Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' ethyl 8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate' _shelx_refln_list_code 4 _shelx_f_calc_maximum 415.41 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 4 0 0 16111.60 15965.80 197.81 o 5 0 0 721.45 635.16 30.93 o 6 0 0 24715.26 24040.69 297.94 o 7 0 0 210.03 146.36 20.96 o 8 0 0 20682.30 18819.04 421.17 o 9 0 0 63.56 57.30 26.46 o 10 0 0 15235.33 14702.48 412.11 o 11 0 0 610.57 567.09 33.93 o 12 0 0 2871.51 3187.14 75.40 o 13 0 0 69.35 74.19 28.44 o 14 0 0 3524.00 3636.03 138.59 o 15 0 0 14.41 -34.49 37.32 o 16 0 0 77.89 -4.48 95.55 o 17 0 0 3673.35 3639.78 132.08 o 18 0 0 0.45 -19.19 46.87 o 19 0 0 9.45 32.36 57.59 o 20 0 0 7.12 3.46 65.12 o 21 0 0 1068.59 1157.57 88.93 o 22 0 0 8128.47 8037.03 191.30 o 23 0 0 356.38 439.18 54.34 o 24 0 0 636.25 571.86 62.27 o 25 0 0 278.01 331.72 52.30 o 26 0 0 490.44 526.28 58.00 o 27 0 0 286.79 227.32 55.97 o 28 0 0 2.86 -97.28 118.85 o 29 0 0 0.59 -118.85 118.85 o 30 0 0 662.15 650.22 98.30 o 31 0 0 261.86 349.63 107.86 o 32 0 0 12.45 -47.42 135.13 o 33 0 0 52.78 102.16 130.04 o 1 1 0 411.67 392.16 24.62 o 2 1 0 34486.68 34851.77 291.02 o 3 1 0 100.50 176.65 17.30 o 4 1 0 941.01 928.21 38.06 o 5 1 0 597.05 667.92 38.26 o 6 1 0 172563.39 162857.63 4911.52 o 7 1 0 642.92 598.47 105.52 o 8 1 0 6661.13 6388.85 160.06 o 9 1 0 1799.68 2080.13 118.75 o 10 1 0 2303.72 2617.97 169.22 o 11 1 0 667.11 669.33 41.00 o 12 1 0 9909.62 10222.51 184.69 o 13 1 0 34.71 -46.24 122.62 o 14 1 0 4110.93 3959.08 80.86 o 15 1 0 993.25 1076.52 107.56 o 16 1 0 89.12 91.72 34.90 o 17 1 0 244.73 243.19 54.85 o 18 1 0 104.97 95.43 34.02 o 19 1 0 41.60 32.77 59.02 o 20 1 0 5090.34 4991.50 144.90 o 21 1 0 3506.76 3792.82 130.86 o 22 1 0 2497.57 2364.99 113.15 o 23 1 0 2528.20 2263.65 120.07 o 24 1 0 133.57 167.90 47.42 o 25 1 0 562.66 612.77 65.12 o 26 1 0 35.42 0.61 78.15 o 27 1 0 21.71 -65.94 82.83 o 28 1 0 1.43 -25.44 96.67 o 29 1 0 0.02 29.92 96.46 o 30 1 0 67.31 -103.99 103.99 o 31 1 0 127.35 -93.41 156.30 o 32 1 0 122.47 130.86 140.02 o 33 1 0 58.76 -17.50 146.12 o 0 2 0 11657.12 11463.54 162.20 o 1 2 0 34264.08 32653.17 1217.70 o 2 2 0 30494.16 29887.67 843.96 o 3 2 0 16202.03 15453.45 910.40 o 4 2 0 2881.67 2936.62 92.90 o 5 2 0 6722.54 6788.74 297.53 o 6 2 0 247.85 245.31 23.05 o 7 2 0 0.07 -28.72 28.72 o 8 2 0 475.57 534.57 31.61 o 9 2 0 60.52 56.54 33.48 o 10 2 0 6545.26 6139.52 86.70 o 11 2 0 494.02 670.35 44.64 o 12 2 0 1395.92 1555.10 62.67 o 13 2 0 374.49 383.79 33.88 o 14 2 0 17824.17 17212.85 479.06 o 15 2 0 2614.49 2457.89 72.55 o 16 2 0 115.58 155.25 32.01 o 17 2 0 305.50 278.82 96.26 o 18 2 0 6368.21 6583.97 156.09 o 19 2 0 3.29 105.62 37.04 o 20 2 0 529.87 588.15 52.30 o 21 2 0 1318.54 1067.21 94.43 o 22 2 0 522.59 553.14 55.35 o 23 2 0 299.82 297.53 52.51 o 24 2 0 1260.87 1144.75 112.34 o 25 2 0 1691.46 1877.59 129.43 o 26 2 0 6.13 4.27 83.64 o 27 2 0 18.47 -5.49 104.81 o 28 2 0 111.18 123.12 76.52 o 29 2 0 229.24 152.84 112.95 o 30 2 0 96.65 145.71 106.44 o 31 2 0 62.55 -35.61 145.31 o 32 2 0 255.77 107.66 157.31 o 1 3 0 5958.66 5995.59 233.43 o 2 3 0 4832.85 5121.14 255.71 o 3 3 0 8164.35 8325.04 179.70 o 4 3 0 9433.68 9311.15 379.14 o 5 3 0 10923.49 10518.31 471.23 o 6 3 0 33.22 73.46 23.65 o 7 3 0 23.38 38.45 32.82 o 8 3 0 1614.12 1763.66 152.73 o 9 3 0 1705.49 1660.09 65.23 o 10 3 0 345.84 356.53 30.08 o 11 3 0 3.73 9.61 37.41 o 12 3 0 982.45 968.10 52.78 o 13 3 0 1881.56 1814.89 67.63 o 14 3 0 14.12 11.93 40.40 o 15 3 0 1255.84 1237.78 77.03 o 16 3 0 548.53 693.16 65.33 o 17 3 0 540.64 475.81 46.60 o 18 3 0 304.90 297.13 43.75 o 19 3 0 401.64 429.00 48.64 o 20 3 0 4871.98 4675.65 154.06 o 21 3 0 14.59 34.80 62.48 o 22 3 0 122.27 121.70 47.62 o 23 3 0 289.84 312.80 66.75 o 24 3 0 37.68 -21.37 91.17 o 25 3 0 110.68 38.26 96.26 o 26 3 0 1107.19 1105.88 89.95 o 27 3 0 1.73 -117.83 117.83 o 28 3 0 592.83 550.90 87.92 o 29 3 0 15.63 43.35 155.69 o 30 3 0 0.76 74.48 143.07 o 31 3 0 322.08 168.51 152.43 o 0 4 0 2373.00 2598.22 84.86 o 1 4 0 3051.45 3188.59 157.92 o 2 4 0 1340.92 1254.34 151.62 o 3 4 0 13092.59 13346.25 750.95 o 4 4 0 800.60 773.80 57.90 o 5 4 0 692.70 765.97 63.50 o 6 4 0 1381.41 1472.71 60.18 o 7 4 0 1764.39 1737.68 196.79 o 8 4 0 1298.28 1379.69 59.63 o 9 4 0 493.80 612.71 44.83 o 10 4 0 3643.77 3577.98 244.82 o 11 4 0 107.24 140.47 34.01 o 12 4 0 181.22 225.29 40.70 o 13 4 0 383.42 332.54 47.82 o 14 4 0 818.83 810.38 55.76 o 15 4 0 21.99 27.07 61.26 o 16 4 0 776.61 787.99 57.39 o 17 4 0 0.23 -64.72 66.55 o 18 4 0 328.59 353.70 53.73 o 19 4 0 767.47 689.90 60.65 o 20 4 0 440.86 421.47 54.34 o 21 4 0 26.31 -29.31 95.65 o 22 4 0 416.17 423.91 76.52 o 23 4 0 11.67 8.14 100.94 o 24 4 0 469.27 311.98 83.44 o 25 4 0 1049.76 1065.38 96.67 o 26 4 0 1812.80 1768.91 156.30 o 27 4 0 1493.80 1549.12 128.62 o 28 4 0 277.55 215.11 114.37 o 29 4 0 20.21 -88.12 152.23 o 30 4 0 8.73 -153.65 153.65 o 1 5 0 899.54 948.07 55.66 o 2 5 0 35.14 -22.96 99.92 o 3 5 0 0.01 -76.32 110.40 o 4 5 0 208.40 212.91 51.69 o 5 5 0 739.11 790.03 73.67 o 6 5 0 94.44 -3.05 65.12 o 7 5 0 339.62 347.80 49.86 o 8 5 0 52.07 95.24 44.37 o 9 5 0 2183.49 2183.67 107.45 o 10 5 0 5509.58 5895.49 160.98 o 11 5 0 974.50 989.87 90.16 o 12 5 0 402.66 467.87 56.17 o 13 5 0 323.28 359.81 52.10 o 14 5 0 1291.44 1252.61 99.52 o 15 5 0 247.70 107.66 78.76 o 16 5 0 32.10 -19.13 78.15 o 17 5 0 476.31 622.95 77.54 o 18 5 0 257.32 220.40 70.21 o 19 5 0 288.37 311.98 76.52 o 20 5 0 476.23 570.64 80.39 o 21 5 0 483.66 669.35 77.33 o 22 5 0 220.47 -48.84 125.77 o 23 5 0 289.72 243.40 86.70 o 24 5 0 3.29 -6.11 119.87 o 25 5 0 266.01 298.35 120.89 o 26 5 0 267.65 417.20 114.58 o 27 5 0 6.93 59.63 153.24 o 28 5 0 140.40 112.34 158.94 o 0 6 0 0.40 -79.57 79.57 o 1 6 0 1.18 -67.36 71.64 o 2 6 0 126.21 81.61 73.87 o 3 6 0 54.85 46.81 79.78 o 4 6 0 116.98 53.93 82.63 o 5 6 0 85.73 -50.47 87.71 o 6 6 0 47.43 -4.07 81.61 o 7 6 0 85.36 43.75 80.39 o 8 6 0 844.47 752.99 68.18 o 9 6 0 753.48 781.07 67.97 o 10 6 0 511.99 485.78 64.11 o 11 6 0 90.25 -27.68 84.86 o 12 6 0 20.47 -104.20 104.20 o 13 6 0 80.74 85.47 74.28 o 14 6 0 22.65 95.24 105.01 o 15 6 0 659.88 489.44 90.16 o 16 6 0 686.77 617.65 89.14 o 17 6 0 864.36 580.00 94.02 o 18 6 0 4.87 74.69 77.13 o 19 6 0 8.15 24.62 108.67 o 20 6 0 44.60 -131.06 131.06 o 21 6 0 29.61 -74.08 124.14 o 22 6 0 63.13 20.96 172.98 o 23 6 0 210.31 109.29 165.66 o 24 6 0 3.41 -158.33 158.33 o 25 6 0 5.84 -160.57 160.57 o 1 7 0 2.80 -16.48 99.11 o 2 7 0 169.55 137.57 110.51 o 3 7 0 264.22 55.76 112.54 o 4 7 0 11.72 -90.77 105.21 o 5 7 0 2453.09 2500.74 156.30 o 6 7 0 655.92 616.64 82.22 o 7 7 0 5.39 23.00 109.90 o 8 7 0 0.42 67.97 102.57 o 9 7 0 525.90 554.16 84.46 o 10 7 0 4.95 57.19 99.31 o 11 7 0 123.73 38.26 106.84 o 12 7 0 79.17 196.18 74.48 o 13 7 0 650.30 582.85 83.03 o 14 7 0 2.51 -46.40 109.90 o 15 7 0 108.18 -124.55 124.55 o 16 7 0 0.31 58.20 79.78 o 17 7 0 142.09 106.84 113.15 o 18 7 0 209.52 233.63 168.10 o 19 7 0 1.40 -80.79 165.25 o 20 7 0 5.21 72.04 154.26 o 21 7 0 442.89 460.95 118.85 o 0 8 0 561.15 662.83 93.00 o 1 8 0 112.72 65.73 122.11 o 2 8 0 22.92 54.95 115.59 o 3 8 0 70.80 103.99 113.36 o 4 8 0 7.33 98.70 107.45 o 5 8 0 284.70 320.94 85.68 o 6 8 0 138.97 -41.92 127.80 o 7 8 0 450.69 184.79 137.57 o 8 8 0 2.39 -55.15 124.34 o 9 8 0 672.07 492.90 101.76 o 10 8 0 243.99 391.76 121.50 o 11 8 0 9.03 70.01 178.68 o 12 8 0 50.83 -61.26 178.68 o 13 8 0 50.05 -76.52 168.71 o 14 8 0 5.70 13.02 167.08 o 15 8 0 387.37 324.19 119.26 o 16 8 0 288.28 434.49 119.66 o 1 9 0 21.94 83.44 159.55 o 2 9 0 49.92 -85.68 157.92 o 3 9 0 26.62 102.16 159.96 o 4 9 0 84.44 -8.34 165.66 o 5 9 0 57.04 161.18 149.38 o 6 9 0 70.08 -97.48 170.54 o -33 1 1 38.73 -19.94 144.29 o -32 1 1 47.99 -117.43 143.27 o -31 1 1 14.18 -145.92 148.77 o -30 1 1 155.88 95.24 114.37 o -29 1 1 208.26 311.57 74.69 o -28 1 1 21.45 23.61 98.30 o -27 1 1 6.75 91.78 72.65 o -26 1 1 35.68 61.05 73.87 o -25 1 1 215.58 226.10 58.00 o -24 1 1 296.77 317.48 52.91 o -23 1 1 276.40 283.29 53.12 o -22 1 1 7.84 -49.25 68.58 o -21 1 1 17.96 60.65 64.51 o -20 1 1 271.98 -18.93 73.06 o -19 1 1 2.83 -57.39 57.39 o -18 1 1 307.46 359.46 65.33 o -17 1 1 583.19 527.62 48.23 o -16 1 1 457.42 440.95 31.95 o -15 1 1 818.07 785.82 73.37 o -14 1 1 770.35 703.97 47.13 o -13 1 1 1405.30 1527.26 76.21 o -12 1 1 496.89 496.78 37.69 o -11 1 1 1998.47 1931.23 54.56 o -10 1 1 3004.68 2832.42 56.85 o -9 1 1 367.89 303.56 24.42 o -8 1 1 5079.76 4660.58 240.55 o -7 1 1 60972.23 58769.56 1651.08 o -6 1 1 398.55 700.68 56.37 o -5 1 1 4886.33 5225.33 72.86 o -4 1 1 86.16 126.58 18.52 o -3 1 1 5329.76 4836.43 60.44 o -2 1 1 3530.18 3013.58 48.03 o -1 1 1 905.45 672.60 27.68 o 0 1 1 149.29 130.23 11.91 o 1 1 1 3877.13 3405.14 48.44 o 2 1 1 2.03 31.34 15.26 o 3 1 1 29426.78 29369.61 293.67 o 4 1 1 923.14 980.11 39.28 o 5 1 1 9161.97 8623.72 253.68 o 6 1 1 4785.64 5774.05 178.48 o 7 1 1 127868.30 119999.81 5336.15 o 8 1 1 9.76 -33.23 81.20 o 9 1 1 1090.80 976.64 91.38 o 10 1 1 9641.12 9829.15 204.22 o 11 1 1 25804.02 25759.50 776.70 o 12 1 1 2692.53 2873.59 68.65 o 13 1 1 1647.64 1599.52 140.93 o 14 1 1 1217.31 1233.95 103.28 o 15 1 1 94.58 55.22 27.67 o 16 1 1 859.43 786.75 70.62 o 17 1 1 184.08 216.27 43.55 o 18 1 1 1472.17 1561.85 71.03 o 19 1 1 958.89 1096.31 81.00 o 20 1 1 605.57 607.48 55.56 o 21 1 1 89.57 30.53 70.21 o 22 1 1 42.29 108.88 47.42 o 23 1 1 244.05 274.13 50.06 o 24 1 1 1192.71 1286.19 100.94 o 25 1 1 3.31 51.28 69.19 o 26 1 1 599.25 665.68 67.36 o 27 1 1 19.19 89.75 55.97 o 28 1 1 48.76 94.43 96.87 o 29 1 1 48.28 140.42 102.77 o 30 1 1 6.97 -32.15 100.33 o 31 1 1 9.89 -155.28 155.28 o 32 1 1 353.98 541.13 101.14 o -32 2 1 3.09 -41.92 138.18 o -31 2 1 3.20 126.18 142.86 o -30 2 1 151.35 156.30 107.25 o -29 2 1 1504.53 1475.25 102.16 o -28 2 1 58.98 65.12 100.53 o -27 2 1 29.80 23.81 91.99 o -26 2 1 599.03 523.43 70.82 o -25 2 1 274.35 316.46 65.73 o -24 2 1 786.82 847.21 75.30 o -23 2 1 571.35 646.76 55.76 o -22 2 1 2142.94 2043.04 113.76 o -21 2 1 3752.54 3461.10 135.33 o -20 2 1 1881.93 2090.66 99.31 o -19 2 1 452.19 454.03 48.03 o -18 2 1 185.37 167.29 38.67 o -17 2 1 759.99 768.40 50.41 o -16 2 1 960.38 934.47 62.38 o -15 2 1 552.69 590.82 34.26 o -14 2 1 370.39 359.15 31.61 o -13 2 1 3988.15 3936.31 81.61 o -12 2 1 1217.79 1180.28 61.15 o -11 2 1 318.39 243.49 28.55 o -10 2 1 36.64 -36.95 36.95 o -9 2 1 7789.43 7897.29 381.99 o -8 2 1 8.22 6.46 27.27 o -7 2 1 1616.52 1513.54 60.44 o -6 2 1 673.78 772.18 54.34 o -5 2 1 3856.00 3438.73 101.25 o -4 2 1 18612.62 18395.03 357.36 o -3 2 1 2736.66 2671.12 251.13 o -2 2 1 44027.54 40861.17 1792.11 o -1 2 1 10714.76 9988.60 341.08 o 0 2 1 26008.28 26612.47 242.83 o 1 2 1 119802.68 112068.37 4294.78 o 2 2 1 27774.09 26787.82 1090.51 o 3 2 1 6832.88 7101.86 69.55 o 4 2 1 744.07 749.82 34.38 o 5 2 1 4737.08 4248.68 295.19 o 6 2 1 4501.23 4423.26 249.20 o 7 2 1 865.52 802.10 53.42 o 8 2 1 60.67 127.29 32.66 o 9 2 1 11376.75 12051.61 362.86 o 10 2 1 7988.59 8428.71 133.10 o 11 2 1 43.03 8.18 39.91 o 12 2 1 238.47 167.25 70.01 o 13 2 1 29140.58 28426.59 1485.32 o 14 2 1 736.29 714.00 55.86 o 15 2 1 5499.89 5550.83 334.37 o 16 2 1 55.79 67.97 48.44 o 17 2 1 1281.56 1221.46 59.06 o 18 2 1 780.06 732.43 69.19 o 19 2 1 158.57 182.96 43.75 o 20 2 1 3689.18 3792.42 134.72 o 21 2 1 205.13 173.59 48.84 o 22 2 1 13.68 80.18 59.43 o 23 2 1 2355.61 2578.68 123.53 o 24 2 1 696.44 608.29 73.67 o 25 2 1 6.82 -34.60 87.92 o 26 2 1 682.80 603.61 75.71 o 27 2 1 411.88 496.36 74.48 o 28 2 1 1.85 116.41 106.23 o 29 2 1 100.03 95.65 116.41 o 30 2 1 250.61 221.62 110.91 o 31 2 1 37.67 -13.23 133.30 o 32 2 1 742.43 748.31 117.43 o -31 3 1 265.00 327.04 106.23 o -30 3 1 92.61 45.99 153.24 o -29 3 1 296.64 110.30 164.44 o -28 3 1 431.81 446.30 84.46 o -27 3 1 311.94 257.03 82.22 o -26 3 1 274.30 154.06 111.32 o -25 3 1 82.51 18.11 89.54 o -24 3 1 0.06 34.39 87.51 o -23 3 1 66.43 80.79 86.90 o -22 3 1 1950.21 2016.38 117.43 o -21 3 1 2280.20 2163.11 116.00 o -20 3 1 12.64 25.44 55.97 o -19 3 1 5.45 13.64 52.91 o -18 3 1 38.96 3.87 54.95 o -17 3 1 582.34 559.45 47.42 o -16 3 1 6.07 38.87 48.64 o -15 3 1 728.71 766.54 51.01 o -14 3 1 914.52 848.08 50.70 o -13 3 1 1568.45 1648.89 62.47 o -12 3 1 389.44 328.16 30.71 o -11 3 1 2885.71 2904.83 204.02 o -10 3 1 91.76 141.76 42.53 o -9 3 1 809.46 716.69 45.04 o -8 3 1 42.11 48.59 26.60 o -7 3 1 171.52 119.15 26.39 o -6 3 1 78.88 118.04 43.04 o -5 3 1 722.03 700.24 38.71 o -4 3 1 4012.39 4070.81 274.74 o -3 3 1 4805.97 4558.06 214.70 o -2 3 1 3922.43 3970.04 285.93 o -1 3 1 708.73 769.13 89.34 o 0 3 1 2930.79 2958.43 56.19 o 1 3 1 6217.59 5797.37 236.78 o 2 3 1 2595.15 2566.10 94.02 o 3 3 1 4451.38 4782.80 263.44 o 4 3 1 319.49 302.92 44.16 o 5 3 1 422.43 420.98 27.46 o 6 3 1 1.09 36.05 32.18 o 7 3 1 172.50 117.27 108.37 o 8 3 1 1616.46 1577.77 64.43 o 9 3 1 399.79 426.16 47.82 o 10 3 1 6176.26 6052.92 329.48 o 11 3 1 35.15 43.80 36.74 o 12 3 1 1734.83 1660.82 61.95 o 13 3 1 421.62 459.22 33.43 o 14 3 1 16.85 66.84 42.57 o 15 3 1 21.02 48.03 36.63 o 16 3 1 18.49 39.28 55.56 o 17 3 1 2333.35 2486.29 105.62 o 18 3 1 593.16 510.00 49.25 o 19 3 1 6293.09 6036.73 164.44 o 20 3 1 119.77 47.82 69.60 o 21 3 1 2254.68 2373.34 117.43 o 22 3 1 68.02 12.21 91.78 o 23 3 1 363.79 361.03 68.99 o 24 3 1 1845.40 1913.81 126.18 o 25 3 1 1402.62 1242.23 85.68 o 26 3 1 572.75 614.40 88.12 o 27 3 1 362.21 503.48 79.37 o 28 3 1 148.14 159.96 82.83 o 29 3 1 59.59 42.94 150.60 o 30 3 1 2.81 -151.82 151.82 o 31 3 1 94.05 160.57 148.36 o -30 4 1 2.75 -161.38 161.38 o -29 4 1 374.70 404.58 111.32 o -28 4 1 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