[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o3378
[ doi:10.1107/S1600536812045229 ]

2-Chloro-3-(4-methylanilino)naphthalene-1,4-dione

L.-J. Gao and Y. Liu


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT919_ALERT_3_B Reflection # Likely Affected by the Beamstop ... 2 PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers . 2 PLAT939_ALERT_3_B Large Value of Not (SHELXL) Weight Optimized S . 179.16
Alert level C PLAT034_ALERT_1_C No Flack Parameter Given. Z .GT. Si, NonCentro . ? PLAT245_ALERT_2_C U(iso) H Smaller than U(eq) N by ... 0.012 AngSq PLAT352_ALERT_3_C Short N-H Bond (0.87A) N - H ... 0.69 Ang. PLAT431_ALERT_2_C Short Inter HL..A Contact Cl1 .. O2 . 3.11 Ang. PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 4 PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc) 2 PLAT921_ALERT_1_C R1 in the CIF and FCF Differ by ............... 0.0015 PLAT922_ALERT_1_C wR2 in the CIF and FCF Differ by ............... 0.0041 PLAT923_ALERT_1_C S values in the CIF and FCF Differ by ....... 0.044
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 25.40 From the CIF: _reflns_number_total 2479 Count of symmetry unique reflns 1420 Completeness (_total/calc) 174.58% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1059 Fraction of Friedel pairs measured 0.746 Are heavy atom types Z>Si present yes PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ... ? PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C5 -C10 1.45 Ang. PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C17
0 ALERT level A = Most likely a serious problem - resolve or explain 3 ALERT level B = A potentially serious problem, consider carefully 9 ALERT level C = Check. Ensure it is not caused by an omission or oversight 4 ALERT level G = General information/check it is not something unexpected 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 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 2 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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