Methyl 4-amino-5-oxocyclo­hepta-1,3,6-triene-1-carboxyl­ate

Kubo, K.; Matsumoto, T.; Hashimoto, M.; Mori, A.

doi:10.1107/S1600536806028807

Methyl 4-amino-5-oxocyclohepta-1,3,6-triene-1-carboxylate

K. Kubo, T. Matsumoto, M. Hashimoto and A. Mori

In the title compound, C₉H₉NO₃, the methoxycarbonyl group makes an angle of 18.59 (5)° with the seven-membered ring. The NH₂ group participates in intermolecular N—H

O hydrogen bonding with the O atoms of neighbouring molecules, and the crystal packing is consolidated by π–π, N—H

π and C—H

O interactions.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806028807/tk2066sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806028807/tk2066Isup2.hkl Contains datablock I

CCDC reference: 618337

checkCIF report

Key indicators

Single-crystal X-ray study
T = 153 K
Mean (C-C) = 0.003 Å
R factor = 0.041
wR factor = 0.109
Data-to-parameter ratio = 11.3

checkCIF/PLATON results

No syntax errors found



Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.641     0.868
            Tmin(prime) and Tmax expected:      0.729     0.868
            RR(prime) =      0.880
            Please check that your absorption correction is appropriate.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.85
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H1
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H2

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Computing details top

Data collection: CrystalClear (Rigaku, 1999); cell refinement: CrystalClear; data reduction: CrystalStructure (Rigaku/MSC, 2004); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick 1997); molecular graphics: ORTEPIII (Burnett & Johnson, 1996); software used to prepare material for publication: CrystalStructure.

Methyl 4-amino-5-oxocyclohepta-1,3,6-triene-1-carboxylate top

Crystal data top

C₉H₉NO₃	F(000) = 752.00
M_r = 179.17	D_x = 1.468 Mg m⁻³
Orthorhombic, Pbca	Cu Kα radiation, λ = 1.54187 Å
Hall symbol: -P 2ac 2ab	Cell parameters from 13350 reflections
a = 11.113 (3) Å	θ = 4.0–68.2°
b = 9.084 (3) Å	µ = 0.94 mm⁻¹
c = 16.059 (4) Å	T = 153 K
V = 1621.1 (8) Å³	Prism, yellow
Z = 8	0.30 × 0.24 × 0.15 mm

Data collection top

Rigaku R-AXIS RAPID diffractometer	1348 reflections with F² > 2σ(F²)
Detector resolution: 10.00 pixels mm^-1	R_int = 0.033
ω scans	θ_max = 68.2°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −12→12
T_min = 0.641, T_max = 0.868	k = −10→10
13745 measured reflections	l = −19→19
1443 independent reflections

Refinement top

Refinement on F²	w = 1/[σ²(F_o²) + (0.051P)² + 1.2779P] where P = (F_o² + 2F_c²)/3
R[F² > 2σ(F²)] = 0.041	(Δ/σ)_max < 0.001
wR(F²) = 0.109	Δρ_max = 0.42 e Å⁻³
S = 1.07	Δρ_min = −0.37 e Å⁻³
1443 reflections	Extinction correction: SHELXL97
128 parameters	Extinction coefficient: 0.0034 (4)
H atoms treated by a mixture of independent and constrained refinement

Special details top

Geometry. ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY

Refinement. Refinement using reflections with F² > 2.0 σ(F²). The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F² > 2.0 σ(F²) is used only for calculating R-factor (gt).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
O1	0.54341 (11)	−0.15682 (12)	0.73343 (6)	0.0275 (3)
O2	0.25764 (11)	0.25631 (13)	0.43912 (8)	0.0302 (3)
O3	0.44343 (11)	0.34246 (12)	0.46263 (8)	0.0274 (3)
N1	0.31465 (16)	−0.18133 (17)	0.75413 (10)	0.0276 (3)
C1	0.48195 (16)	−0.07468 (18)	0.68719 (10)	0.0218 (4)
C2	0.34912 (16)	−0.08862 (18)	0.69472 (10)	0.0222 (4)
C3	0.26147 (16)	−0.0180 (2)	0.64675 (11)	0.0259 (4)
C4	0.27222 (16)	0.08311 (19)	0.58241 (11)	0.0253 (4)
C5	0.37349 (16)	0.14965 (18)	0.54909 (10)	0.0215 (4)
C6	0.49244 (16)	0.12517 (18)	0.57481 (10)	0.0224 (4)
C7	0.53779 (14)	0.02893 (19)	0.63300 (10)	0.0223 (4)
C8	0.35028 (14)	0.25233 (18)	0.47871 (10)	0.0226 (4)
C9	0.42352 (18)	0.4464 (2)	0.39554 (11)	0.0288 (4)
H1	0.371 (2)	−0.228 (2)	0.7838 (14)	0.040 (6)*
H2	0.239 (2)	−0.194 (2)	0.7666 (13)	0.031 (5)*
H3	0.1810	−0.0435	0.6605	0.031*
H4	0.1984	0.1112	0.5572	0.030*
H5	0.5510	0.1845	0.5477	0.027*
H6	0.6229	0.0322	0.6380	0.027*
H7	0.4493	0.4024	0.3427	0.035*
H8	0.4701	0.5361	0.4060	0.035*
H9	0.3377	0.4708	0.3925	0.035*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
O1	0.0251 (7)	0.0294 (6)	0.0280 (6)	0.0015 (5)	−0.0041 (5)	0.0033 (5)
O2	0.0216 (7)	0.0361 (7)	0.0329 (6)	−0.0012 (5)	−0.0055 (5)	0.0061 (5)
O3	0.0243 (7)	0.0286 (6)	0.0292 (6)	−0.0045 (5)	−0.0038 (5)	0.0070 (5)
N1	0.0241 (9)	0.0317 (8)	0.0269 (7)	−0.0024 (6)	0.0012 (6)	0.0040 (6)
C1	0.0223 (9)	0.0234 (8)	0.0198 (7)	0.0014 (6)	−0.0017 (6)	−0.0055 (6)
C2	0.0236 (9)	0.0226 (8)	0.0204 (7)	−0.0023 (6)	0.0013 (6)	−0.0045 (6)
C3	0.0181 (9)	0.0321 (9)	0.0276 (8)	−0.0028 (7)	0.0024 (6)	0.0008 (7)
C4	0.0189 (9)	0.0305 (8)	0.0263 (8)	0.0014 (7)	−0.0017 (6)	−0.0003 (7)
C5	0.0200 (9)	0.0227 (8)	0.0219 (8)	0.0002 (6)	0.0002 (6)	−0.0037 (6)
C6	0.0207 (9)	0.0233 (8)	0.0232 (8)	−0.0030 (6)	0.0013 (6)	−0.0029 (6)
C7	0.0163 (9)	0.0266 (8)	0.0242 (8)	0.0005 (6)	−0.0010 (6)	−0.0036 (6)
C8	0.0198 (9)	0.0240 (8)	0.0239 (8)	0.0010 (6)	0.0011 (7)	−0.0029 (6)
C9	0.0313 (10)	0.0273 (9)	0.0279 (9)	−0.0012 (7)	−0.0010 (7)	0.0054 (7)

Geometric parameters (Å, º) top

O1—C1	1.255 (2)	C5—C8	1.488 (2)
O2—C8	1.211 (2)	C6—C7	1.375 (2)
O3—C8	1.345 (2)	N1—H1	0.90 (2)
O3—C9	1.449 (2)	N1—H2	0.87 (2)
N1—C2	1.329 (2)	C3—H3	0.950
C1—C2	1.486 (2)	C4—H4	0.950
C1—C7	1.424 (2)	C6—H5	0.950
C2—C3	1.398 (2)	C7—H6	0.950
C3—C4	1.388 (2)	C9—H7	0.980
C4—C5	1.385 (2)	C9—H8	0.980
C5—C6	1.403 (2)	C9—H9	0.980

O1···O3ⁱ	3.5746 (16)	C8···H5^v	3.402
O1···N1	2.574 (2)	C8···H6ⁱ	3.207
O1···N1ⁱⁱ	3.029 (2)	C8···H7	2.800
O1···C2	2.331 (2)	C8···H8	3.127
O1···C3ⁱⁱ	3.341 (2)	C8···H8^vii	3.332
O1···C7	2.335 (2)	C8···H9	2.424
O1···C9ⁱⁱⁱ	3.494 (2)	C8···H9^vi	3.581
O1···C9ⁱ	3.368 (2)	C9···H1^xiii	3.18 (2)
O2···O3	2.2401 (17)	C9···H2^iv	3.58 (2)
O2···N1^iv	3.152 (2)	C9···H3^xi	3.127
O2···C4	2.792 (2)	C9···H4^xiv	3.289
O2···C5	2.391 (2)	C9···H4^xi	3.190
O2···C6^v	3.146 (2)	C9···H5^vii	3.486
O2···C7^v	3.334 (2)	C9···H6^v	3.389
O2···C9	2.621 (2)	C9···H8^vii	3.403
O2···C9^vi	3.531 (2)	H1···O1	2.18 (2)
O3···O1ⁱ	3.5746 (16)	H1···O2^ix	2.89 (2)
O3···O2	2.2401 (17)	H1···C1	2.42 (2)
O3···O3^vii	3.3487 (16)	H1···C1^x	3.57 (2)
O3···C1ⁱ	3.520 (2)	H1···C2	1.93 (2)
O3···C4	3.588 (2)	H1···C3	3.16 (2)
O3···C5	2.366 (2)	H1···C6^x	3.04 (2)
O3···C6	2.727 (2)	H1···C7^x	2.77 (2)
O3···C9^vii	3.325 (2)	H1···C9ⁱⁱⁱ	3.18 (2)
N1···O1	2.574 (2)	H1···H2	1.52 (3)
N1···O1^viii	3.029 (2)	H1···H3	3.347
N1···O2^ix	3.152 (2)	H1···H3^vi	3.529
N1···C1	2.356 (2)	H1···H5^x	2.949
N1···C3	2.350 (2)	H1···H6^x	2.512
N1···C7^x	3.592 (2)	H1···H7ⁱⁱⁱ	3.227
N1···C9ⁱⁱⁱ	3.343 (2)	H1···H7ⁱ	3.257
C1···O3ⁱ	3.520 (2)	H1···H8ⁱⁱⁱ	2.848
C1···N1	2.356 (2)	H1···H9ⁱⁱⁱ	2.942
C1···C3	2.587 (2)	H2···O1	3.44 (2)
C1···C4	3.212 (2)	H2···O1^viii	2.20 (2)
C1···C5	3.244 (2)	H2···O2^ix	2.83 (2)
C1···C6	2.562 (2)	H2···C1	3.17 (2)
C2···O1	2.331 (2)	H2···C1^viii	3.15 (2)
C2···C4	2.533 (2)	H2···C2	1.93 (2)
C2···C5	3.198 (2)	H2···C3	2.51 (2)
C2···C6	3.165 (2)	H2···C3^vi	3.52 (2)
C2···C7	2.553 (2)	H2···C4^vi	3.59 (2)
C2···C9ⁱⁱⁱ	3.571 (2)	H2···C7^viii	3.42 (2)
C3···O1^viii	3.341 (2)	H2···C8^ix	3.59 (2)
C3···N1	2.350 (2)	H2···C9^ix	3.58 (2)
C3···C1	2.587 (2)	H2···H1	1.52 (3)
C3···C5	2.516 (2)	H2···H3	2.278
C3···C6	3.101 (2)	H2···H6^x	3.298
C3···C7	3.108 (2)	H2···H6^viii	2.871
C4···O2	2.792 (2)	H2···H7^ix	3.077
C4···O3	3.588 (2)	H2···H9ⁱⁱⁱ	3.066
C4···C1	3.212 (2)	H2···H9^ix	3.338
C4···C2	2.533 (2)	H3···O1^viii	2.509
C4···C6	2.480 (2)	H3···N1	2.456
C4···C7	3.100 (2)	H3···C1	3.384
C4···C8	2.427 (2)	H3···C1^viii	3.310
C5···O2	2.391 (2)	H3···C2	1.990
C5···O3	2.366 (2)	H3···C4	1.981
C5···C1	3.244 (2)	H3···C5	3.295
C5···C2	3.198 (2)	H3···C5^vi	3.367
C5···C3	2.516 (2)	H3···C8^vi	3.476
C5···C6ⁱ	3.523 (2)	H3···C9^v	3.127
C5···C7	2.520 (2)	H3···H1	3.347
C5···C7ⁱ	3.486 (2)	H3···H1^xiv	3.529
C6···O2^xi	3.146 (2)	H3···H2	2.278
C6···O3	2.727 (2)	H3···H4	2.183
C6···C1	2.562 (2)	H3···H6^viii	3.370
C6···C2	3.165 (2)	H3···H7^v	2.877
C6···C3	3.101 (2)	H3···H8^v	2.577
C6···C4	2.480 (2)	H4···O2	2.402
C6···C5ⁱ	3.523 (2)	H4···O3^vi	3.278
C6···C6ⁱ	3.313 (2)	H4···O3^v	2.882
C6···C8	2.492 (2)	H4···C2	3.313
C7···O1	2.335 (2)	H4···C2^xiv	3.549
C7···O2^xi	3.334 (2)	H4···C3	1.984
C7···N1^xii	3.592 (2)	H4···C5	1.982
C7···C2	2.553 (2)	H4···C6	3.283
C7···C3	3.108 (2)	H4···C8	2.467
C7···C4	3.100 (2)	H4···C8^vi	3.536
C7···C5	2.520 (2)	H4···C9^vi	3.289
C7···C5ⁱ	3.486 (2)	H4···C9^v	3.190
C7···C8ⁱ	3.361 (2)	H4···H3	2.183
C8···C4	2.427 (2)	H4···H5^v	2.995
C8···C6	2.492 (2)	H4···H7^v	3.203
C8···C7ⁱ	3.361 (2)	H4···H8^vi	3.140
C8···C9	2.357 (2)	H4···H8^v	2.928
C9···O1^xiii	3.494 (2)	H4···H9^vi	2.964
C9···O1ⁱ	3.368 (2)	H5···O2^xi	2.368
C9···O2	2.621 (2)	H5···O3	2.314
C9···O2^xiv	3.531 (2)	H5···C1	3.338
C9···O3^vii	3.325 (2)	H5···C4	3.279
C9···N1^xiii	3.343 (2)	H5···C5	1.998
C9···C2^xiii	3.571 (2)	H5···C5ⁱ	3.512
C9···C8	2.357 (2)	H5···C6ⁱ	3.467
O1···H1	2.18 (2)	H5···C7	1.973
O1···H2	3.44 (2)	H5···C8	2.566
O1···H2ⁱⁱ	2.20 (2)	H5···C8^xi	3.402
O1···H3ⁱⁱ	2.509	H5···C9^vii	3.486
O1···H6	2.465	H5···H1^xii	2.949
O1···H7ⁱⁱⁱ	3.085	H5···H4^xi	2.995
O1···H7ⁱ	2.546	H5···H6	2.158
O1···H8ⁱⁱⁱ	3.090	H5···H8^vii	2.655
O2···H1^iv	2.89 (2)	H5···H9^vii	3.501
O2···H2^iv	2.83 (2)	H6···O1	2.465
O2···H4	2.402	H6···O2ⁱ	3.188
O2···H5^v	2.368	H6···O2^xi	2.733
O2···H6ⁱ	3.188	H6···N1^xii	3.202
O2···H6^v	2.733	H6···N1ⁱⁱ	3.362
O2···H7	2.949	H6···C1	2.005
O2···H8	3.509	H6···C2	3.360
O2···H8^vi	3.269	H6···C5	3.296
O2···H9	2.269	H6···C5ⁱ	3.429
O2···H9^vi	2.900	H6···C6	1.961
O3···H4^xiv	3.278	H6···C8ⁱ	3.207
O3···H4^xi	2.882	H6···C9^xi	3.389
O3···H5	2.314	H6···H1^xii	2.512
O3···H7	2.002	H6···H2^xii	3.298
O3···H8	2.002	H6···H2ⁱⁱ	2.871
O3···H8^vii	2.567	H6···H3ⁱⁱ	3.370
O3···H9	2.002	H6···H5	2.158
N1···H3	2.456	H6···H9^xi	2.437
N1···H6^x	3.202	H7···O1^xiii	3.085
N1···H6^viii	3.362	H7···O1ⁱ	2.546
N1···H7ⁱⁱⁱ	3.268	H7···O2	2.949
N1···H8ⁱⁱⁱ	3.267	H7···O3	2.002
N1···H9ⁱⁱⁱ	2.943	H7···N1^xiii	3.268
C1···H1	2.42 (2)	H7···C1^xiii	2.970
C1···H1^xii	3.57 (2)	H7···C1ⁱ	3.111
C1···H2	3.17 (2)	H7···C2^xiii	3.122
C1···H2ⁱⁱ	3.15 (2)	H7···C7^xiii	3.564
C1···H3	3.384	H7···C8	2.800
C1···H3ⁱⁱ	3.310	H7···H1^xiii	3.227
C1···H5	3.338	H7···H1ⁱ	3.257
C1···H6	2.005	H7···H2^iv	3.077
C1···H7ⁱⁱⁱ	2.970	H7···H3^xi	2.877
C1···H7ⁱ	3.111	H7···H4^xi	3.203
C1···H8ⁱⁱⁱ	3.534	H7···H8	1.600
C2···H1	1.93 (2)	H7···H9	1.600
C2···H2	1.93 (2)	H8···O1^xiii	3.090
C2···H3	1.990	H8···O2	3.509
C2···H4	3.313	H8···O2^xiv	3.269
C2···H4^vi	3.549	H8···O3	2.002
C2···H6	3.360	H8···O3^vii	2.567
C2···H7ⁱⁱⁱ	3.122	H8···N1^xiii	3.267
C2···H9ⁱⁱⁱ	3.354	H8···C1^xiii	3.534
C3···H1	3.16 (2)	H8···C3^xi	3.352
C3···H2	2.51 (2)	H8···C4^xi	3.533
C3···H2^xiv	3.52 (2)	H8···C5^vii	3.419
C3···H4	1.984	H8···C6^vii	3.120
C3···H8^v	3.352	H8···C8	3.127
C4···H2^xiv	3.59 (2)	H8···C8^vii	3.332
C4···H3	1.981	H8···C9^vii	3.403
C4···H5	3.279	H8···H1^xiii	2.848
C4···H8^v	3.533	H8···H3^xi	2.577
C4···H9^vi	3.440	H8···H4^xiv	3.140
C5···H3	3.295	H8···H4^xi	2.928
C5···H3^xiv	3.367	H8···H5^vii	2.655
C5···H4	1.982	H8···H7	1.600
C5···H5	1.998	H8···H8^vii	3.159
C5···H5ⁱ	3.512	H8···H9	1.600
C5···H6	3.296	H9···O2	2.269
C5···H6ⁱ	3.429	H9···O2^xiv	2.900
C5···H8^vii	3.419	H9···O3	2.002
C6···H1^xii	3.04 (2)	H9···N1^xiii	2.943
C6···H4	3.283	H9···C2^xiii	3.354
C6···H5ⁱ	3.467	H9···C4^xiv	3.440
C6···H6	1.961	H9···C7^v	3.358
C6···H8^vii	3.120	H9···C8	2.424
C7···H1^xii	2.77 (2)	H9···C8^xiv	3.581
C7···H2ⁱⁱ	3.42 (2)	H9···H1^xiii	2.942
C7···H5	1.973	H9···H2^xiii	3.066
C7···H7ⁱⁱⁱ	3.564	H9···H2^iv	3.338
C7···H9^xi	3.358	H9···H4^xiv	2.964
C8···H2^iv	3.59 (2)	H9···H5^vii	3.501
C8···H3^xiv	3.476	H9···H6^v	2.437
C8···H4	2.467	H9···H7	1.600
C8···H4^xiv	3.536	H9···H8	1.600
C8···H5	2.566

C8—O3—C9	114.94 (13)	C2—N1—H1	118.8 (15)
O1—C1—C2	116.21 (14)	C2—N1—H2	121.8 (14)
O1—C1—C7	121.16 (15)	H1—N1—H2	119 (2)
C2—C1—C7	122.60 (14)	C2—C3—H3	114.6
N1—C2—C1	113.49 (15)	C4—C3—H3	114.6
N1—C2—C3	119.05 (16)	C3—C4—H4	114.9
C1—C2—C3	127.45 (15)	C5—C4—H4	114.9
C2—C3—C4	130.86 (16)	C5—C6—H5	114.9
C3—C4—C5	130.28 (16)	C7—C6—H5	114.9
C4—C5—C6	125.65 (15)	C1—C7—H6	113.7
C4—C5—C8	115.23 (15)	C6—C7—H6	113.8
C6—C5—C8	119.11 (14)	O3—C9—H7	109.5
C5—C6—C7	130.26 (15)	O3—C9—H8	109.5
C1—C7—C6	132.50 (16)	O3—C9—H9	109.5
O2—C8—O3	122.38 (15)	H7—C9—H8	109.5
O2—C8—C5	124.41 (15)	H7—C9—H9	109.5
O3—C8—C5	113.21 (14)	H8—C9—H9	109.5

C9—O3—C8—O2	1.2 (2)	C2—C3—C4—C5	−3.5 (3)
C9—O3—C8—C5	−178.79 (13)	C3—C4—C5—C6	0.8 (3)
O1—C1—C2—N1	4.0 (2)	C3—C4—C5—C8	179.21 (17)
O1—C1—C2—C3	−175.20 (16)	C4—C5—C6—C7	3.8 (2)
O1—C1—C7—C6	176.82 (17)	C4—C5—C8—O2	−16.4 (2)
C2—C1—C7—C6	−5.4 (2)	C4—C5—C8—O3	163.55 (14)
C7—C1—C2—N1	−173.91 (15)	C6—C5—C8—O2	162.11 (16)
C7—C1—C2—C3	6.9 (2)	C6—C5—C8—O3	−17.9 (2)
N1—C2—C3—C4	179.37 (18)	C8—C5—C6—C7	−174.55 (16)
C1—C2—C3—C4	−1.5 (3)	C5—C6—C7—C1	−1.4 (3)

Symmetry codes: (i) −x+1, −y, −z+1; (ii) x+1/2, y, −z+3/2; (iii) x, −y+1/2, z+1/2; (iv) −x+1/2, −y, z−1/2; (v) x−1/2, −y+1/2, −z+1; (vi) −x+1/2, y−1/2, z; (vii) −x+1, −y+1, −z+1; (viii) x−1/2, y, −z+3/2; (ix) −x+1/2, −y, z+1/2; (x) −x+1, y−1/2, −z+3/2; (xi) x+1/2, −y+1/2, −z+1; (xii) −x+1, y+1/2, −z+3/2; (xiii) x, −y+1/2, z−1/2; (xiv) −x+1/2, y+1/2, z.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1···O1	0.90 (2)	2.18 (2)	2.574 (2)	106 (2)
N1—H2···O1^viii	0.87 (2)	2.20 (2)	3.029 (2)	159 (2)
N1—H1···C7^x	0.87 (2)	2.77 (2)	3.592 (2)	153 (2)
C3—H3···O1^viii	0.95	2.51	3.341 (2)	146
C6—H5···O2^xi	0.95	2.37	3.146 (2)	139
C9—H7···O1ⁱ	0.98	2.55	3.368 (2)	142
C9—H8···O3^vii	0.98	2.57	3.325 (2)	134

Symmetry codes: (i) −x+1, −y, −z+1; (vii) −x+1, −y+1, −z+1; (viii) x−1/2, y, −z+3/2; (x) −x+1, y−1/2, −z+3/2; (xi) x+1/2, −y+1/2, −z+1.

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Methyl 4-amino-5-oxocyclo­hepta-1,3,6-triene-1-carboxyl­ate

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Methyl 4-amino-5-oxocyclohepta-1,3,6-triene-1-carboxylate