Methyl 1-(7-acetamido-5,8-dimethoxyquinolin-2-yl)-4-methyl-β-carboline-3-carboxylate
Nissen, Felix; Schollmeyer, Dieter; Detert, Heiner; Acta Crystallographica Section E 67 (2011) o1497–o1498; doi:10.1107/S1600536811018794

data_2230258
_publ_section_title
;
 Methyl
 1-(7-acetamido-5,8-dimethoxyquinolin-2-yl)-4-methyl-\b-carboline-3-carboxylate
;
_journal_coeditor_code           BT5551
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1497
_journal_page_last               o1498
_journal_paper_doi               10.1107/S1600536811018794
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C27 H24 N4 O5'
_chemical_formula_moiety         'C27 H24 N4 O5'
_chemical_formula_sum            'C27 H24 N4 O5'
_chemical_formula_weight         484.50
_chemical_name_systematic
;
Methyl 1-(7-acetamido-5,8-dimethoxyquinolin-2-yl)-4-methyl-\b-carboline-3-
carboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.06(9)
_cell_angle_beta                 95.23(10)
_cell_angle_gamma                96.85(11)
_cell_formula_units_Z            2
_cell_length_a                   4.646(10)
_cell_length_b                   13.81(3)
_cell_length_c                   18.768(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      10
_cell_volume                     1161(4)
_computing_cell_refinement       '<i>CAD-4 Software</i> (Enraf--Nonius, 1989)'
_computing_data_collection       '<i>CAD-4 Software</i> (Enraf--Nonius, 1989)'
_computing_data_reduction        'CORINC (Dr\"ager & Gattow, 1971)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.1164
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4993
_diffrn_reflns_theta_full        69.97
_diffrn_reflns_theta_max         69.97
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       10
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.342
_refine_ls_extinction_coef       0.0010(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         4412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1829
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1159P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1953
_refine_ls_wR_factor_ref         0.2478
_reflns_number_gt                2069
_reflns_number_total             4412
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5551.cif
_cod_data_source_block           I
_cod_database_code               2230258
_cod_database_fobs_code          2230258