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[Contents scheme]

Acta Cryst. (2013). E69, o888
[ doi:10.1107/S1600536813012725 ]

2-(1-Amino-4-tert-butylcyclohexyl)acetic acid (tBu-[beta]3,3-Ac6c) hemihydrate

N. Ahmad Wani, V. K. Gupta, R. Kant, S. Aravinda and R. Rai


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT390_ALERT_3_B Deviating Methyl C1 X-C-H Bond Angle ...... 119 Deg.
Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.7 Ratio PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.1 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 7.0 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 6.5 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C4 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C8 PLAT245_ALERT_2_C U(iso) H7B2 Smaller than U(eq) C2B2 by ... 0.011 AngSq PLAT391_ALERT_3_C Deviating Methyl C1 H-C-H Bond Angle ...... 102 Deg. PLAT391_ALERT_3_C Deviating Methyl C6 H-C-H Bond Angle ...... 102 Deg. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C12 H23 N O2 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 6.459 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 10
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.00300 Deg. PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 28 PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 2 C12 H23 N O2 PLAT793_ALERT_4_G The Model has Chirality at C1B (Verify) .... S PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 35
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 12 ALERT level C = Check. Ensure it is not caused by an omission or oversight 10 ALERT level G = General information/check it is not something unexpected 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 7 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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