(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o66-o68 [ doi:10.1107/S160053680302806X ]

Polymorphic form II of 2-methyl-4-(4-methyl-1-piperazinyl)-10H-thieno[2,3-b][1,5]benzodiazepine

I. Wawrzycka-Gorczyca, A. E. Koziol, M. Glice and J. Cybulski

Online 12 December 2003

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.002 Å
R factor = 0.033
wR factor = 0.096
Data-to-parameter ratio = 12.4

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT480_ALERT_4_A Long H...A H-Bond Reported H191   ..  C11      =       3.44 Ang.  

Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.95       
PLAT480_ALERT_4_B Long H...A H-Bond Reported H182   ..  N4       =       3.04 Ang.  
PLAT480_ALERT_4_B Long H...A H-Bond Reported H101   ..  S1       =       3.26 Ang.  
PLAT480_ALERT_4_B Long H...A H-Bond Reported H161   ..  C13      =       3.24 Ang.  
PLAT480_ALERT_4_B Long H...A H-Bond Reported H161   ..  C14      =       3.19 Ang.  
PLAT480_ALERT_4_B Long H...A H-Bond Reported H171   ..  C3       =       3.34 Ang.  
PLAT480_ALERT_4_B Long H...A H-Bond Reported H171   ..  C5       =       3.17 Ang.  
PLAT480_ALERT_4_B Long H...A H-Bond Reported H171   ..  C6       =       3.39 Ang.  
PLAT480_ALERT_4_B Long H...A H-Bond Reported H191   ..  C12      =       3.28 Ang.  

Alert level C
PLAT480_ALERT_4_C Long H...A H-Bond Reported H181   ..  N4       =       2.64 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H182   ..  C8       =       2.80 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H182   ..  C9       =       2.79 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported C16    ..  C13      =       4.19 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported C16    ..  C14      =       4.18 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported C17    ..  C3       =       4.34 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported C17    ..  C5       =       4.03 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported C17    ..  C6       =       4.16 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported C19    ..  C11      =       4.35 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported C19    ..  C12      =       4.21 Ang.  
PLAT482_ALERT_4_C Small D-H..A Angle Rep for C18    ..  N4       =      92.00 Deg.  

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
  20 ALERT type 4 Improvement, methodology, query or suggestion