[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o323
[ doi:10.1107/S1600536813002791 ]

Diethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate

B. Balakrishnan, M. Nandakumar, P. R. Seshadri and A. K. Mohanakrishnan


Key indicators

checkCIF/PLATON results

No syntax errors found



Datablock: I


Alert level A PLAT770_ALERT_2_A Suspect C-H Bond in CIF: C28 -- H27C .. 1.54 Ang.
Author Response: C28 and H27c belong to different mutually exclusive disordered components.

Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.0 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 4.9 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C23 PLAT725_ALERT_2_C D-H Calc 0.96000, Rep 0.98000 Dev... 0.02 Ang. C28 -H28B 1.555 1.555 # 77 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.595 10
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 6 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 6 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 6 Perc. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 97 C23 -C24 -H23C 1.555 1.555 1.555 42.60 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 120 C28 -C27 -C28' 1.555 1.555 1.555 37.90 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 133 H27B -C27 -H27C 1.555 1.555 1.555 35.60 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 137 H27A -C27 -H27D 1.555 1.555 1.555 33.70 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 140 C27 -C28 -H27C 1.555 1.555 1.555 37.90 Deg. PLAT793_ALERT_4_G The Model has Chirality at C1 (Verify) .... R PLAT793_ALERT_4_G The Model has Chirality at C8 (Verify) .... S PLAT793_ALERT_4_G The Model has Chirality at C21 (Verify) .... R PLAT793_ALERT_4_G The Model has Chirality at C25 (Verify) .... S PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 40 PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 52 Perc.
1 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 16 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 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 9 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

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