[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o60
[ doi:10.1107/S1600536812049860 ]

17[beta]-Hydroxy-17[alpha]-methylandrosta-1,4-dien-3-one

J. Karpinska, A. Erxleben and P. McArdle


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT915_ALERT_3_B Low Friedel Pair Coverage ...................... 46 Perc.
Alert level C DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 0.646 Test value = 0.600 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.45 PLAT097_ALERT_2_C Large Reported Max. (Positive) Residual Density 0.65 eA-3 PLAT230_ALERT_2_C Hirshfeld Test Diff for C21 -- C37 .. 5.5 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C6 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C11 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C26 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.1 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0088 Ang PLAT417_ALERT_2_C Short Inter D-H..H-D H2O2 .. H4O4 .. 2.11 Ang. PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.593 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 7 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 1 PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc) 1 PLAT955_ALERT_1_C Reported and Actual Lmax Values in FCF Differ by 2
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 PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 2 PLAT791_ALERT_4_G Note: The Model has Chirality at C8 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C9 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C12 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C13 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C16 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C17 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C28 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C29 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C32 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C33 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C36 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C37 (Verify) S PLAT952_ALERT_5_G Reported and Calculated Lmax Values Differ by .. -2
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 16 ALERT level C = Check. Ensure it is not caused by an omission or oversight 16 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 ALERT type 2 Indicator that the structure model may be wrong or deficient 6 ALERT type 3 Indicator that the structure quality may be low 13 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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