[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o1566
[ doi:10.1107/S160053681302549X ]

Methyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate

P. A. Suchetan, S. Sreenivasa, B. S. Palakshamurthy, K. E. ManojKumar, S. Madan Kumar and N. K. Lokanath


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.949
Alert level C REFNR01_ALERT_3_C Ratio of reflections to parameters is < 10 for a centrosymmetric structure sine(theta)/lambda 0.5819 Proportion of unique data used 1.0000 Ratio reflections to parameters 8.7284 THETM01_ALERT_3_C The value of sine(theta_max)/wavelength is less than 0.590 Calculated sin(theta_max)/wavelength = 0.5819 PLAT023_ALERT_3_C Resolution (too) Low [sin(theta)/Lambda < 0.6].. 24.43 Deg. PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 8.73 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C7 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.4 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.582 31 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 2
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? Do ! PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.13 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 70 % PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... ! Check
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 9 ALERT level C = Check. Ensure it is not caused by an omission or oversight 6 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 9 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A PUBL024_ALERT_1_A The number of authors is greater than 5. Please specify the role of each of the co-authors for your paper.
Author Response: SS and KEM synthesized and characterized the compound. PAS and BSP solved and analyzed the data. NKL and SMK collected the data and prepared the publication material.

1 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing

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