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[Contents scheme]

Acta Cryst. (2013). E69, o545
[ doi:10.1107/S1600536813006934 ]

1-(4-Bromo-3,5,5,6,8,8-hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one: a precursor for phase-I metabolite of AHTN

P. Kuhlich, F. Emmerling, W. Kraus, I. Nehls and C. Piechotta


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.1 Ratio PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C47 PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C65 PLAT360_ALERT_2_B Short C(sp3)-C(sp3) Bond C64 - C65 ... 1.31 Ang. PLAT413_ALERT_2_B Short Inter XH3 .. XHn H69A .. H69A .. 1.91 Ang. PLAT911_ALERT_3_B Missing # FCF Refl Between THmin & STh/L= 0.600 1487 PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers . 1
Alert level C PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 4.5 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C12 -- C13 .. 5.2 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C46 -- C47 .. 6.1 su PLAT234_ALERT_4_C Large Hirshfeld Difference C29 -- C30 .. 0.16 Ang. PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C29 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C9 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C12 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C27 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C30 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C45 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C48 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C55 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C58 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C63 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C66 PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0090 Ang PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C10 - C11 ... 1.41 Ang. PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C28 - C29 ... 1.43 Ang. PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C46 - C47 ... 1.37 Ang. PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 8.257 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.479
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT793_ALERT_4_G The Model has Chirality at C10 (Verify) .... R PLAT793_ALERT_4_G The Model has Chirality at C28 (Verify) .... R PLAT793_ALERT_4_G The Model has Chirality at C46 (Verify) .... S PLAT793_ALERT_4_G The Model has Chirality at C64 (Verify) .... S PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 1275
0 ALERT level A = Most likely a serious problem - resolve or explain 7 ALERT level B = A potentially serious problem, consider carefully 22 ALERT level C = Check. Ensure it is not caused by an omission or oversight 8 ALERT level G = General information/check it is not something unexpected 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 21 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 6 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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