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Acta Cryst. (2012). E68, o3204-o3205
[ doi:10.1107/S1600536812043383 ]

2-Cyano-3-(2,3,6,7-tetrahydro-1H,5H-benzo[ij]quinolizin-9-yl)prop-2-enoic acid dimethyl sulfoxide monosolvate

H. Yennawar, G. He, C. Rumble and M. Maroncelli

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.510 From the CIF: _refine_ls_abs_structure_Flack_su 0.150 PLAT033_ALERT_4_C Flack x Parameter Value Deviates from Zero ..... 0.510 PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C2 - C12 ... 1.37 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C9 - C10 ... 1.37 Ang. PLAT732_ALERT_1_C Angle Calc 99.0(3), Rep 98.95(13) ...... 2.31 su-Ra C18 -S1 -C17 1.555 1.555 1.555 # 3 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 3.075 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 6 PLAT915_ALERT_3_C Low Friedel Pair Coverage ...................... 54 Perc.
Alert level G REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max 28.30 From the CIF: _reflns_number_total 3443 Count of symmetry unique reflns 2368 Completeness (_total/calc) 145.40% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1075 Fraction of Friedel pairs measured 0.454 Are heavy atom types Z>Si present yes PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 15 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 6 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 30 Perc. PLAT371_ALERT_2_G Long C(sp2)-C(sp1) Bond C14 - C15 ... 1.42 Ang. PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 12 PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 2 C2 H6 O S PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 45 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 16
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 8 ALERT level C = Check. Ensure it is not caused by an omission or oversight 11 ALERT level G = General information/check it is not something unexpected 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 6 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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