(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o745-o746 [ doi:10.1107/S160053680400786X ]

17a-Allyl-3-pyrrolidino-17a-aza-D-homoandrost-5-ene monohydrate

G. Vasuki, V. Parthasarathi, S. Thamotharan, K. Ramamurthi, P. Piplani and D. P. Jindal

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R factor = 0.050
wR factor = 0.169
Data-to-parameter ratio = 7.9

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...      10.00 Ratio 

Alert level B
PLAT027_ALERT_3_B _diffrn_reflns_theta_full (too) Low ............      24.98 Deg.  
PLAT420_ALERT_2_B D-H Without Acceptor       O1W    -   H2W    ...          ?       

Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       7.87       
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N23    -   C24     ..       5.62 su    
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C26     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          6       
PLAT410_ALERT_2_C Short Intra H...H Contact  H12A   ..  H20B    ..       1.95 Ang.  
PLAT731_ALERT_1_C Bond    Calc     0.82(7), Rep     0.81(2) ......       3.50 su-Rat
              O1W  -H1W     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           24.98
           From the CIF: _reflns_number_total               2424
           Count of symmetry unique reflns         2427
           Completeness (_total/calc)             99.88%
           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

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

   2 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
   4 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion