[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o271
[ doi:10.1107/S1600536813001451 ]

7-Methoxy-2-phenylchroman-4-one

A. Piaskowska, M. Hodorowicz and W. Nitek


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 9
Alert level C DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 0.651 Test value = 0.600 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.280 PLAT084_ALERT_2_C High wR2 Value ................................. 0.28 PLAT097_ALERT_2_C Large Reported Max. (Positive) Residual Density 0.65 eA-3 PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C11B -C16B 1.36 Ang. PLAT332_ALERT_2_C Large Phenyl C-C Range C11B -C16B 0.21 Ang. PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0059 Ang PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 21.101 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 3.652 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 2 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 8 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 1
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 12 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.14 PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 = 3 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C11B PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C14B PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 47 Perc. PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 4 PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 7 C3B -C4 -C3A 1.555 1.555 1.555 16.30 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 23 O1A -C10 -O1B 1.555 1.555 1.555 15.20 Deg. PLAT793_ALERT_4_G The Model has Chirality at C2A (Verify) .... R PLAT793_ALERT_4_G The Model has Chirality at C2B (Verify) .... S PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 122 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 2
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 13 ALERT level C = Check. Ensure it is not caused by an omission or oversight 17 ALERT level G = General information/check it is not something unexpected 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 10 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 7 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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