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Acta Cryst. (2013). E69, o498-o499
[ doi:10.1107/S1600536813005308 ]

Dimethyl 1-(4-methylphenyl)-8-(thiophen-2-yl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate

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


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for C9 -- C12 .. 11.9 su
Author Response: The chemical composition and the atom assignments are correct. The bond C9--C12 is part of disorder. The disorder treatment is explained in refinement section.
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C9     --  C12'    ..        8.5 su   
Author Response: The chemical composition and the atom assignments are correct. The bond C9--C12 is part of disorder. The disorder treatment is explained in refinement section.

Alert level C PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C9 PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 46 A   3 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 2
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 9 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 8 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT194_ALERT_1_G Missing _cell_measurement_reflns_used datum .... ? 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 ................... 13 Perc. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 82 C12 -C9 -S1' 1.555 1.555 1.555 3.50 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 86 C12' -C9 -S1 1.555 1.555 1.555 6.30 Deg. PLAT793_ALERT_4_G The Model has Chirality at C1 (Verify) .... S PLAT793_ALERT_4_G The Model has Chirality at C8 (Verify) .... R PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 52 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 72
0 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 4 ALERT level C = Check. Ensure it is not caused by an omission or oversight 13 ALERT level G = General information/check it is not something unexpected 4 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 3 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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