Acta Cryst. (2008). E64, o1495  [ doi:10.1107/S1600536808021466 ]

A new polymorph of N-(prop-2-ynyl)tricyclo[3.3.1.1^3,7]decane-1-carboxamide

W. Frey, S. Schetter, F. Rominger and A. S. K. Hashmi

Online 16 July 2008

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.004 Å
• R factor = 0.062
• wR factor = 0.131
• Data-to-parameter ratio = 12.4

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT031_ALERT_4_B Refined Extinction Parameter within Range ......       1.14 Sigma
PLAT063_ALERT_4_B Crystal Probably too Large for Beam Size .......       0.90 mm   

Alert level C
PLAT245_ALERT_2_C U(iso) H1A     Smaller than U(eq) N1      by ...       0.01 AngSq
PLAT480_ALERT_4_C Long H...A H-Bond Reported H3A    ..  X1      ..       2.93 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H3B    ..  X1      ..       2.93 Ang. 
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........         X1     
                    H3A    X1                                                  
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........         X1     
                    H3B    X1                                                  
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........         X1     
                    H6A    X1                                                  
PLAT717_ALERT_1_C D...A   Unknown or Inconsistent Label ..........         X1     
                    C3     X1                                                  
PLAT717_ALERT_1_C D...A   Unknown or Inconsistent Label ..........         X1     
                    C3     X1                                                  
PLAT717_ALERT_1_C D...A   Unknown or Inconsistent Label ..........         X1     
                    C6     X1                                                  
PLAT718_ALERT_1_C D-H..A  Unknown or Inconsistent Label ..........         X1     
                    C3     H3A    X1                                           
PLAT718_ALERT_1_C D-H..A  Unknown or Inconsistent Label ..........         X1     
                    C3     H3B    X1                                           
PLAT718_ALERT_1_C D-H..A  Unknown or Inconsistent Label ..........         X1     
                    C6     H6A    X1                                           

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           29.99
           From the CIF: _reflns_number_total               1853
           Count of symmetry unique reflns         1857
           Completeness (_total/calc)             99.78%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present         no
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
   2 ALERT level B = Potentially serious problem
  12 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

  11 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   5 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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