2-Chlorobenzoxazolo[3,2-<i>b</i>]isoquinolin-6-one
Thangavel Ravishankar; Kandasamy Chinnakali; A. Senthilvelan; Hoong-Kun Fun; Vayalakkavoor T. Ramakrishnan; Suchada Chantrapromma; Ibrahim Abdul Razak; Anwar Usman; Acta Crystallographica Section E 57 (2001) o1209–o1210; doi:10.1107/S1600536801019274

data_2200676
_publ_section_title
;
 2-Chlorobenzoxazolo[3,2-<i>b</i>]isoquinolin-6-one
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1209
_journal_page_last               o1210
_journal_paper_doi               10.1107/S1600536801019274
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C15 H8 Cl N O2'
_chemical_formula_moiety         'C15 H8 Cl N O2'
_chemical_formula_sum            'C15 H8 Cl N O2'
_chemical_formula_weight         269.67
_chemical_name_systematic
;
2-Chlorobenzoxazolo[3,2-b]isoquinolin-6-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.891(2)
_cell_angle_beta                 83.268(2)
_cell_angle_gamma                85.499(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6104(6)
_cell_length_b                   7.8699(7)
_cell_length_c                   9.8571(9)
_cell_measurement_reflns_used    2122
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.10
_cell_volume                     579.29(9)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL and PLATON (Spek, 1990)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .971
_diffrn_measured_fraction_theta_max .971
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .071
_diffrn_reflns_av_sigmaI/netI    .125
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3273
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .325
_exptl_absorpt_correction_T_max  .968
_exptl_absorpt_correction_T_min  .915
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             276
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .10
_refine_diff_density_max         .42
_refine_diff_density_min         -.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .93
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .93
_refine_ls_R_factor_all          .097
_refine_ls_R_factor_gt           .069
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0746P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .173
_reflns_number_gt                1244
_reflns_number_total             1976
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6078.cif
_cod_data_source_block           I
_cod_database_code               2200676
_cod_database_fobs_code          2200676