(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2191-o2192 [ doi:10.1107/S160053680501843X ]

(3R,6S,7R,8R,9S,9aS)-Methyl 6,9-diacetoxy-7,8-diazidoperhydro-5-oxothiazolo[3,2-a]azepine-3-carboxylate

R. Hörger, M. Marsch, A. Geyer and K. Harms

Online 17 June 2005

Key indicators

Single-crystal X-ray study
T = 193 K
Mean (C-C) = 0.002 Å
R factor = 0.023
wR factor = 0.057
Data-to-parameter ratio = 12.6

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    N5     -   N6      ..       9.06 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    N8     -   N9      ..       8.28 su    

Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       3.05 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.57 Ratio 
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C12     
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C15     
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         12     
            C7  -N5  -N6  -N7   -178.20  1.10   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         31     
            C8  -N8  -N9  -N10    18.00  0.00   1.555   1.555   1.555   1.555   

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           26.21
           From the CIF: _reflns_number_total               3765
           Count of symmetry unique reflns         2163
           Completeness (_total/calc)            174.06%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1602
           Fraction of Friedel pairs measured     0.741
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   6 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
   4 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
   4 ALERT type 4 Improvement, methodology, query or suggestion