1-Oxo-1,2-dihydro-1,4-oxazino[2,3,4-<i>jk</i>]carbazole-4-carbaldehyde
A. Thomas Gunaseelan; A. Thiruvalluvar; A. Ebenezer Martin; K. J. Rajendra Prasad; R. J. Butcher; Acta Crystallographica Section E 63 (2007) o2410–o2412; doi:10.1107/S1600536807016133

data_2213082
_publ_section_title
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 1-Oxo-1,2-dihydro-1,4-oxazino[2,3,4-<i>jk</i>]carbazole-4-carbaldehyde
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_journal_coeditor_code           AT2252
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2410
_journal_page_last               o2412
_journal_paper_doi               10.1107/S1600536807016133
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H9 N O3'
_chemical_formula_moiety         'C15 H9 N O3'
_chemical_formula_structural     'C15 H9 N O3'
_chemical_formula_sum            'C15 H9 N O3'
_chemical_formula_weight         251.23
_chemical_melting_point          437.0(10)
_chemical_name_common            'heterofused carbazole'
_chemical_name_systematic
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1-Oxo-1,2-dihydro-1,4-oxazino[2,3,4-jk]carbazole-4-carbaldehyde
;
_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
_cell_angle_alpha                111.84(3)
_cell_angle_beta                 100.31(3)
_cell_angle_gamma                91.98(3)
_cell_formula_units_Z            2
_cell_length_a                   6.811(2)
_cell_length_b                   8.751(2)
_cell_length_c                   10.066(4)
_cell_measurement_reflns_used    10263
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      30.5967
_cell_measurement_theta_min      4.5313
_cell_volume                     544.5(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'Oxford Gemini'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.1605
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7163
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.68
_diffrn_reflns_theta_min         4.67
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SCALE3 ABSPACK in CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       'small block'
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.816
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.816
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0514P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                1262
_reflns_number_total             3013
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2252.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '436-438' was changed to '437.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '436-438' was changed to '437.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        544.6(3)
_cod_database_code               2213082
_cod_database_fobs_code          2213082