(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o925-o927 [ doi:10.1107/S1600536806003254 ]

tert-Butyl (S)-N-[(S)-1-(oxiranyl)ethyl]carbamate

R. A. Toscano, B. Ortiz, R. Sánchez-Obregón, F. Walls and F. Yuste

Online 8 February 2006

Key indicators

Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.008 Å
R factor = 0.055
wR factor = 0.128
Data-to-parameter ratio = 10.7

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C2A     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C2B     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C3A     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C6A     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C3B     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C6B     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          8       
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C1A    -   C2A    ...       1.43 Ang.  

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           27.50
           From the CIF: _reflns_number_total               2685
           Count of symmetry unique reflns         2690
           Completeness (_total/calc)             99.81%
           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

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 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
   1 ALERT type 4 Improvement, methodology, query or suggestion