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Acta Cryst. (2004). E60, o1557-o1559 [ doi:10.1107/S1600536804019890 ]
Isogentisin (1,3-dihydroxy-7-methoxyxanthone)
Online 21 August 2004
Key indicators
- Single-crystal X-ray study
- T = 120 K
- Mean
![[sigma]](http://journals.iucr.org/logos/entities/sigma_rmgif.gif)
(C-C) = 0.005 Å
- R factor = 0.034
- wR factor = 0.117
- Data-to-parameter ratio = 10.8
checkCIF/PLATON results
No syntax errors found
Alert level C
DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75
_refine_diff_density_max given = 0.690
Test value = 0.600
DIFMX02_ALERT_1_C The minimum difference density is > 0.1*ZMAX*0.75
The relevant atom site should be identified.
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 42 Perc.
PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............ 0.69 e/A 3
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 5
PLAT741_ALERT_1_C Bond Calc 1.001(5), Rep 1.00000 ...... Missing su
C1 -H6 1.555 1.555
PLAT741_ALERT_1_C Bond Calc 0.819(3), Rep 0.81900 ...... Missing su
O6 -H5 1.555 1.555
PLAT741_ALERT_1_C Bond Calc 0.819(4), Rep 0.82000 ...... Missing su
O7 -H7 1.555 1.555
PLAT741_ALERT_1_C Bond Calc 1.001(5), Rep 1.00000 ...... Missing su
C10 -H4 1.555 1.555
PLAT741_ALERT_1_C Bond Calc 1.000(5), Rep 1.00000 ...... Missing su
C14 -H10 1.555 1.555
PLAT741_ALERT_1_C Bond Calc 1.000(5), Rep 1.00000 ...... Missing su
C16 -H8 1.555 1.555
PLAT741_ALERT_1_C Bond Calc 0.999(5), Rep 1.00000 ...... Missing su
C18 -H9 1.555 1.555
PLAT741_ALERT_1_C Bond Calc 1.000(5), Rep 1.00000 ...... Missing su
C19 -H1 1.555 1.555
PLAT741_ALERT_1_C Bond Calc 1.000(5), Rep 1.00000 ...... Missing su
C19 -H3 1.555 1.555
PLAT741_ALERT_1_C Bond Calc 0.999(5), Rep 1.00000 ...... Missing su
C19 -H2 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 120.1(4), Rep 120.00 ...... Missing su
C13 -C1 -H6 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 120.0(4), Rep 120.00 ...... Missing su
C17 -C1 -H6 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 109.4(3), Rep 109.40 ...... Missing su
C13 -O6 -H5 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 109.0(3), Rep 109.00 ...... Missing su
C17 -O7 -H7 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 120.0(4), Rep 120.00 ...... Missing su
C3 -C10 -H4 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 120.0(4), Rep 120.00 ...... Missing su
C9 -C10 -H4 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 120.0(4), Rep 119.80 ...... Missing su
C9 -C14 -H10 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 119.8(4), Rep 119.80 ...... Missing su
C18 -C14 -H10 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 120.8(4), Rep 120.80 ...... Missing su
C13 -C16 -H8 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 120.8(4), Rep 120.80 ...... Missing su
C12 -C16 -H8 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 120.4(4), Rep 120.40 ...... Missing su
C4 -C18 -H9 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 120.5(3), Rep 120.40 ...... Missing su
C14 -C18 -H9 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 109.4(4), Rep 109.40 ...... Missing su
O15 -C19 -H1 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 109.4(4), Rep 109.40 ...... Missing su
O15 -C19 -H3 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 109.5(4), Rep 109.40 ...... Missing su
H1 -C19 -H3 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 109.5(4), Rep 109.40 ...... Missing su
O15 -C19 -H2 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 109.5(4), Rep 109.40 ...... Missing su
H1 -C19 -H2 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 109.5(4), Rep 109.40 ...... Missing su
H3 -C19 -H2 1.555 1.555 1.555
PLAT745_ALERT_1_C D-H Calc 0.819(3), Rep 0.82000 ...... Missing su
O6 -H5 1.555 1.555
PLAT745_ALERT_1_C D-H Calc 0.819(4), Rep 0.82000 ...... Missing su
O7 -H7 1.555 1.555
PLAT746_ALERT_1_C H...A Calc 1.997(3), Rep 2.00000 ...... Missing su
H5 -O5 1.555 1.545
PLAT746_ALERT_1_C H...A Calc 1.908(3), Rep 1.91000 ...... Missing su
H7 -O5 1.555 1.555
PLAT748_ALERT_1_C D-H..A Calc 147.1(3), Rep 147.00 ...... Missing su
O7 -H7 -O5 1.555 1.555 1.555
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1
C14 H10 O5
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
39 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
34 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
2 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
1 ALERT type 4 Improvement, methodology, query or suggestion
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