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[Contents scheme]

Acta Cryst. (2012). E68, o3132
[ doi:10.1107/S1600536812041839 ]

1-[1-(2,1,3-Benzoxadiazol-5-ylmethyl)-1H-1,2,3-triazol-4-yl]hexan-1-one

J. A. Key, C. W. Cairo and R. McDonald


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1
Author Response: The (1 0 0) reflection was flagged as having an extremely poor match of Fobs to Fcalc, probably due to beamstop interference. It was omitted from the final refinemnt cycles.
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          1      
Author Response: See above response to PLAT910 alert.

Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size .... 0.74 mm PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed .. ! PLAT931_ALERT_5_G Check Twin Law ( 1 0 -2)[ ] Estimated BASF 0.21
Author Response: The calculated BASF twin fraction was 0.2289(16).

0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 2 ALERT level C = Check. Ensure it is not caused by an omission or oversight 4 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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