[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o805-o806
[ doi:10.1107/S1600536813011112 ]

Pyramidalization of a carbonyl C atom in (2S)-N-(selenoacetyl)proline methyl ester

I. A. Guzei, A. Choudhary and R. T. Raines


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B Crystal system given = triclinic PLAT341_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.0187 Ang
Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.33 PLAT213_ALERT_2_C Atom C8A has ADP max/min Ratio ..... 3.3 prola PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.1 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.6 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.594 47 PLAT915_ALERT_3_C Low Friedel Pair Coverage ...................... 74 Perc. PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc) 3 PLAT920_ALERT_1_C Theta(Max) in CIF and FCF Differ by ........... 0.11 Deg. PLAT922_ALERT_1_C wR2 in the CIF and FCF Differ by ............... 0.0024 PLAT923_ALERT_1_C S values in the CIF and FCF Differ by ....... 0.021 PLAT927_ALERT_1_C Reported and Calculated wR2 Differ by ......... 0.0024 PLAT939_ALERT_3_C Large Value of Not (SHELXL) Weight Optimized S . 12.29
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 12 PLAT791_ALERT_4_G Note: The Model has Chirality at C6 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C6A (Verify) S PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 89 Perc.
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 5 ALERT level G = General information/check it is not something unexpected 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 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 3 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

Copyright © International Union of Crystallography
IUCr Webmaster