<i>N</i>-(2-Hydroxyethyl)-13c-methoxy-1-oxo-1,13c-dihydrodibenzo[<i>a</i>,<i>kl</i>]xanthene-2-carboxamide
Xiu-Zhen Wang; Zun-Le Xu; Dong-Sheng Deng; Zhao-Xuen Lian; Acta Crystallographica Section E 61 (2005) o4353–o4354; doi:10.1107/S1600536805038468

data_2207564
_publ_section_title
<i>N</i>-(2-Hydroxyethyl)-13c-methoxy-1-oxo-1,13c-dihydrodibenzo[<i>a</i>,<i>kl</i>]xanthene-2-carboxamide
_journal_coeditor_code           HK6058
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4353
_journal_page_last               o4354
_journal_paper_doi               10.1107/S1600536805038468
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C24 H19 N O5'
_chemical_formula_moiety         'C24 H19 N O5'
_chemical_formula_sum            'C24 H19 N O5'
_chemical_formula_weight         401.40
_chemical_melting_point          454
_chemical_name_systematic
;
N-(2-Hydroxyethyl)-13c-methoxy-1-oxo-1,13c-
dihydrodibenzo[a,kl]xanthene-2-carboxamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.475(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.275(2)
_cell_length_b                   17.270(6)
_cell_length_c                   15.342(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     1926.9(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11405
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9501
_exptl_absorpt_correction_T_min  0.9483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.53
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0506P)^2^+0.3748P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                3137
_reflns_number_total             4170
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk6058.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207564