(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2004). E60, o733-o735 [ doi:10.1107/S1600536804007366 ]

(8aR,SS)-Dimethyl 3,5,6,7,8,8a-hexahydro-4-{[(1S)-exo-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-1-yl]methylsulfinyl}-1,2-naphthalenedicarboxylate

G. Bruno, A. Rotondo, F. Nicoló, M. C. Aversa, A. Barattucci, P. Bonaccorsi and P. Giannetto

Online 9 April 2004

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.007 Å
R factor = 0.042
wR factor = 0.101
Data-to-parameter ratio = 9.4

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.44 Ratio 
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.05 Ratio 
PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors ....        C3'     
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....        C7'     
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H4'A   ..  H10E    ..       2.09 Ang.  

Alert level C
PLAT213_ALERT_2_C Atom C4'     has ADP max/min Ratio .............       3.10 prolat
PLAT213_ALERT_2_C Atom C8'     has ADP max/min Ratio .............       3.10 prolat
PLAT213_ALERT_2_C Atom C9'     has ADP max/min Ratio .............       3.10 prolat
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C1'     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C2'     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         C9     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C11     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.08       
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       
PLAT413_ALERT_2_C Short Inter XH3 .. XHn     H4'A   ..  H10A    ..       2.14 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         21       

Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           25.00
           From the CIF: _reflns_number_total               2642
           Count of symmetry unique reflns         2076
           Completeness (_total/calc)            127.26%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       566
           Fraction of Friedel pairs measured     0.273
           Are heavy atom types Z>Si present          yes

   0 ALERT level A = In general: serious problem
   5 ALERT level B = Potentially serious problem
  11 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
  13 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion