Methyl 4-amino-5-oxocyclohepta-1,3,6-triene-1-carboxylate
Kubo, Kanji; Matsumoto, Taisuke; Hashimoto, Masashi; Mori, Akira; Acta Crystallographica Section E 62 (2006) o3584–o3586; doi:10.1107/S1600536806028807

data_2210012
_publ_section_title
;
 Methyl 4-amino-5-oxocyclohepta-1,3,6-triene-1-carboxylate
;
_journal_coeditor_code           TK2066
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3584
_journal_page_last               o3586
_journal_paper_doi               10.1107/S1600536806028807
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C9 H9 N O3'
_chemical_formula_moiety         'C9 H9 N O3'
_chemical_formula_sum            'C9 H9 N O3'
_chemical_formula_weight         179.17
_chemical_name_common
;
2-Amino-5-methoxycarbonyltropone
;
_chemical_name_systematic
;
Methyl 4-amino-5-oxocyclohepta-1,3,6-triene-1-carboxylate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.113(3)
_cell_length_b                   9.084(3)
_cell_length_c                   16.059(4)
_cell_measurement_reflns_used    13350
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      4.0
_cell_volume                     1621.2(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13745
_diffrn_reflns_theta_full        68.2
_diffrn_reflns_theta_max         68.2
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             752.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.37
_refine_ls_extinction_coef       0.0034(4)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1443
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.051P)^2^+1.2779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.109
_reflns_number_gt                1348
_reflns_number_total             1443
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            tk2066.cif
_cod_data_source_block           I
_cod_original_cell_volume        1621.1(8)
_cod_database_code               2210012
_cod_database_fobs_code          2210012