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Acta Cryst. (2011). E67, o2597  [ doi:10.1107/S1600536811036154 ]

4-(4-Chlorophenyl)-8-methyl-2-oxo-1,2,3,4,4a,5,6,7-octahydroquinoline-3-carbonitrile

A. M. Asiri, A. O. Al-Youbi, H. M. Faidallah, K. O. Badahdah and S. W. Ng

Online 14 September 2011


Key indicators

checkCIF/PLATON results

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Alert level A PLAT924_ALERT_1_A The Reported and Calculated Rho(min) Differ by . 6.47 eA-3
Author Response: ... This is a twinned crystal structure.
PLAT926_ALERT_1_A Reported and Calculated   R1 Differ by .........    -0.3826      
Author Response: ... This is a twinned crystal structure.
PLAT927_ALERT_1_A Reported and Calculated  wR2 Differ by .........    -0.9924      
Author Response: ... This is a twinned crystal structure.
PLAT928_ALERT_1_A Reported and Calculated    S value   Differ by .     -3.116      
Author Response: ... This is a twinned crystal structure.

Alert level B PLAT021_ALERT_1_B Ratio Unique / Expected Reflections too High ... 1.980
Alert level C RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.273 PLAT031_ALERT_4_C Refined Extinction Parameter within Range ...... 3.000 Sigma PLAT084_ALERT_2_C High wR2 Value ................................. 0.27 PLAT230_ALERT_2_C Hirshfeld Test Diff for C14 -- C15 .. 5.5 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C6 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C9 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C16 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C2 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C8 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C11 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C15 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.9 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0048 Ang PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C1 - C2 ... 1.35 Ang. PLAT414_ALERT_2_C Short Intra D-H..H-X H1 .. H3D .. 1.92 Ang. PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 28
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 .... 2 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.13 PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 10 Perc. PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 4 PLAT793_ALERT_4_G The Model has Chirality at C9 (Verify) .... R PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 18
4 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 16 ALERT level C = Check. Ensure it is not caused by an omission or oversight 8 ALERT level G = General information/check it is not something unexpected 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 15 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 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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