Ethyl 3-(9-chloro-10-oxo-9,10-dihydroanthracen-9-yl)-5-methylisoxazole-4-carboxylate
Duncan, Nathan S.; Beall, Howard D.; Kearns, Alison K.; Li, Chun; Natale, Nicholas R.; Acta Crystallographica Section E 70 (2014) o315–o316; doi:10.1107/S1600536814003080

data_2239484
_publ_section_title
;
 Ethyl
 3-(9-chloro-10-oxo-9,10-dihydroanthracen-9-yl)-5-methylisoxazole-4-carboxylate
;
_journal_coeditor_code           FF2125
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o315
_journal_page_last               o316
_journal_paper_doi               10.1107/S1600536814003080
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C21 H16 Cl1 N1 O4'
_chemical_formula_moiety         'C21 H16 Cl1 N1 O4'
_chemical_formula_sum            'C21 H16 Cl N O4'
_chemical_formula_weight         381.80
_chemical_name_systematic
;
Ethyl 3-(9-chloro-10-oxo-9,10-dihydroanthracen-9-yl)-5-methylisoxazole-4-\
carboxylate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                77.9547(14)
_cell_angle_beta                 73.4361(13)
_cell_angle_gamma                89.1187(13)
_cell_formula_units_Z            4
_cell_length_a                   10.0121(3)
_cell_length_b                   12.6146(4)
_cell_length_c                   14.9503(4)
_cell_measurement_reflns_used    3126
_cell_measurement_temperature    100.(2)
_cell_volume                     1768.04(9)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010) and OLEX2 (Dolomanov <i>et al.</i>,
2009)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART BREEZE CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            48576
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            'translucent white'
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.466
_exptl_crystal_size_mid          0.372
_exptl_crystal_size_min          0.229
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         8722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+0.9406P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                8026
_reflns_number_total             8722
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ff2125sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C21 H16 Cl1 N1 O4'
_cod_database_code               2239484
_cod_database_fobs_code          2239484