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Acta Cryst. (2012). E68, o110  [ doi:10.1107/S1600536811051725 ]

(S)-3-Acetyl-3-[(R)-1-(4-bromophenyl)-2-nitroethyl]oxolan-2-one

Y. Wang, R. Chen, Z. Li and D. Xu

Online 14 December 2011


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checkCIF/PLATON results

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Alert level C PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N1 PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0073 Ang PLAT480_ALERT_4_C Long H...A H-Bond Reported H10 .. O3 .. 2.63 Ang. PLAT737_ALERT_1_C D...A Calc 3.306(8), Rep 3.306(2) ...... 4.0 su-Ra C11 -O5 1.555 1.545 # 36 PLAT737_ALERT_1_C D...A Calc 3.515(6), Rep 3.514(2) ...... 3.0 su-Ra C10 -O3 1.555 2.646 # 36 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 3
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.42 From the CIF: _reflns_number_total 3272 Count of symmetry unique reflns 1847 Completeness (_total/calc) 177.15% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1425 Fraction of Friedel pairs measured 0.772 Are heavy atom types Z>Si present yes PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT791_ALERT_4_G Note: The Model has Chirality at C1 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C2 (Verify) S
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 6 ALERT level C = Check. Ensure it is not caused by an omission or oversight 4 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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