[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o151
[ doi:10.1107/S160053681205132X ]

rac-2,3-Dibromopropionamide

R. Köppen, F. Emmerling and M. Koch


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B RINTA01_ALERT_3_B The value of Rint is greater than 0.18 Rint given 0.181 PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low .... 30 Perc. PLAT230_ALERT_2_B Hirshfeld Test Diff for Br1 -- C1 .. 9.9 su PLAT230_ALERT_2_B Hirshfeld Test Diff for Br2 -- C2 .. 8.5 su
Alert level C GOODF01_ALERT_2_C The least squares goodness of fit parameter lies outside the range 0.80 <> 2.00 Goodness of fit given = 0.773 PLAT234_ALERT_4_C Large Hirshfeld Difference C1 -- C2 .. 0.18 Ang. PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C3 PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0150 Ang PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C1 - C2 ... 1.41 Ang. PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ... -11.978 PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ... -4.181
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 2 PLAT434_ALERT_2_G Short Inter HL..HL Contact Br1 .. Br1 . 3.51 Ang. PLAT793_ALERT_4_G The Model has Chirality at C2 (Verify) .... S PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 25
0 ALERT level A = Most likely a serious problem - resolve or explain 4 ALERT level B = A potentially serious problem, consider carefully 7 ALERT level C = Check. Ensure it is not caused by an omission or oversight 5 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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