2-Azido-1-(3,6-dichloro-9<i>H</i>-fluoren-1-yl)ethanone
Fun, Hoong-Kun; Chia, Tze Shyang; Kayarmar, Reshma; Dinesha; Nagaraja, G. K.; Acta Crystallographica Section E 67 (2011) o2656–o2657; doi:10.1107/S1600536811036762

data_2231884
_publ_section_title
;
 2-Azido-1-(3,6-dichloro-9<i>H</i>-fluoren-1-yl)ethanone
;
_journal_coeditor_code           HB6387
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2656
_journal_page_last               o2657
_journal_paper_doi               10.1107/S1600536811036762
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C15 H9 Cl2 N3 O'
_chemical_formula_moiety         'C15 H9 Cl2 N3 O'
_chemical_formula_sum            'C15 H9 Cl2 N3 O'
_chemical_formula_weight         318.15
_chemical_name_systematic
;
2-Azido-1-(3,6-dichloro-9<i>H</i>-fluoren-1-yl)ethanone
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.61
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.73030(10)
_cell_length_b                   18.7012(3)
_cell_length_c                   6.89520(10)
_cell_measurement_reflns_used    7886
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      2.21
_cell_volume                     1368.06(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker SMART APEXII 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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15671
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  0.9364
_exptl_absorpt_correction_T_min  0.8498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max_lt       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^)+(0.0436P)^2^+0.5610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                3599
_reflns_number_total             4003
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6387.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231884
_cod_database_fobs_code          2231884