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Acta Cryst. (2012). E68, o3496  [ doi:10.1107/S1600536812048519 ]

(3aRS,7aSR)-7a-Methoxy-2-oxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4,4-dicarbonitrile

M. González, A. Martínez, M. L. Rivadulla and B. Covelo


Key indicators

checkCIF/PLATON results

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Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.43 PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ... -5.346 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.595 10
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT128_ALERT_4_G Alternate Setting of Space-group P21/c ....... P21/n PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 33 C41 -C4 -C42 -N42 -121.00 39.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 34 C5 -C4 -C42 -N42 120.00 39.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 35 C3A -C4 -C42 -N42 0.00 0.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 36 C42 -C4 -C41 -N41 -160.00 11.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 37 C5 -C4 -C41 -N41 -42.00 11.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 38 C3A -C4 -C41 -N41 80.00 11.00 1.555 1.555 1.555 1.555 PLAT793_ALERT_4_G The Model has Chirality at C3A (Verify) .... R PLAT793_ALERT_4_G The Model has Chirality at C7A (Verify) .... S PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 34 Perc.
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 3 ALERT level C = Check. Ensure it is not caused by an omission or oversight 13 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 9 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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