(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2007). E63, o1565-o1567 [ doi:10.1107/S160053680700935X ]

4-(4-Difluoromethoxyphenyl)-1,2,3,4,5,6,7,8-octahydroquinazoline-2,5-dione

H.-X. Lin, X.-H. Wang, B. Xu, T.-H. Yuan and M.-Q. Chen

Online 2 March 2007

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
Disorder in main residue
R factor = 0.053
wR factor = 0.180
Data-to-parameter ratio = 11.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for       C16A     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for       C16B     
PLAT480_ALERT_4_B Long H...A H-Bond Reported H1     ..  F1A     ..       2.96 Ang. 

Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT147_ALERT_1_C su on Symmetry Constrained Cell Angle(s) .......          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.64 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.60 Ratio
PLAT301_ALERT_3_C Main Residue  Disorder .........................      12.00 Perc.
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5      
PLAT480_ALERT_4_C Long H...A H-Bond Reported H8A    ..  O2      ..       2.77 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H10    ..  F2B     ..       2.72 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H11    ..  F2B     ..       2.74 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H14    ..  O1      ..       2.63 Ang. 

Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    

   0 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
  11 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   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
   3 ALERT type 3 Indicator that the structure quality may be low
   6 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check