(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2010). E66, o1205-o1206 [ doi:10.1107/S1600536810015023 ]

4-[6,8-Dibromo-2-(2-chloro-5-nitrophenyl)-1,2,3,4-tetrahydroquinazolin-3-yl]cyclohexanol

Z.-G. Wang, Z.-L. Xia, R. Wang and M.-L. Wang

Online 28 April 2010

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.009 Å
Disorder in main residue
R factor = 0.055
wR factor = 0.154
Data-to-parameter ratio = 14.7

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT417_ALERT_2_B Short Inter D-H..H-D       H3     ..  H6'     ..       1.98 Ang.

Author Response: H6' is the minor component of disorder for a hydroxyl group H atom. It was placed in an ideal position to form a hydrogen bond.




Alert level C
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C11     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N4     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N5     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C30'     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C30     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N1     
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          9      
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C11    -   C12    ...       1.43 Ang. 
PLAT417_ALERT_2_C Short Inter D-H..H-D       H3     ..  H6      ..       2.12 Ang.

Author Response: H6' is the minor component of disorder for a hydroxyl group H atom. It was placed in an ideal position to form a hydrogen bond.



PLAT417_ALERT_2_C Short Inter D-H..H-D       H3     ..  H6      ..       2.10 Ang.

Author Response: H6' is the minor component of disorder for a hydroxyl group H atom. It was placed in an ideal position to form a hydrogen bond.



PLAT431_ALERT_2_C Short Inter HL..A Contact  Br2    ..  Br4     ..       3.59 Ang. 
PLAT431_ALERT_2_C Short Inter HL..A Contact  Br3    ..  O4      ..       3.25 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          2      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600        137      
PLAT234_ALERT_4_C Large Hirshfeld Difference O6'    --  C32'    ..       0.16 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C31'   --  C32'    ..       0.17 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C32'   --  C33'    ..       0.19 Ang. 
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600        114      

Alert level G
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      11.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        122      
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        200 Deg. 
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      20.80 Deg. 
              H6   -O6   -H6'     1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      32.60 Deg. 
              H6   -O6'  -H6'     1.555   1.555   1.555                        
PLAT793_ALERT_4_G The Model has Chirality at C8      (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at C28     (Verify) ....          R      

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  18 ALERT level C = Check and explain
   7 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  12 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
   8 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check