11-Chloro-5,7-dihydro-6<i>H</i>-benzothiazolo[2,3-<i>b</i>]benzo[<i>h</i>]quinazoline
Low, John Nicolson; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Quiroga, Jairo; Hernández, Pedro; Acta Crystallographica Section E 57 (2001) o937–o938; doi:10.1107/S1600536801014787

data_2200796
_publ_section_title
11-Chloro-5,7-dihydro-6<i>H</i>-benzothiazolo[2,3-<i>b</i>]benzo[<i>h</i>]quinazoline
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o937
_journal_page_last               o938
_journal_paper_doi               10.1107/S1600536801014787
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C18 H13 Cl1 N2 S1'
_chemical_formula_moiety         'C18 H13 Cl1 N2 S1'
_chemical_formula_sum            'C18 H13 Cl N2 S'
_chemical_formula_weight         324.82
_chemical_melting_point          452
_chemical_name_systematic
;
11-Chloro-5H-6,7-dihydrobenzothiazolo[2,3-b]benzo[h]quinazoline
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                70.368(3)
_cell_angle_beta                 78.550(2)
_cell_angle_gamma                89.0800(14)
_cell_formula_units_Z            4
_cell_length_a                   7.2637(3)
_cell_length_b                   14.4294(5)
_cell_length_c                   15.1081(5)
_cell_measurement_reflns_used    20568
_cell_measurement_temperature    120.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_cell_volume                     1459.56(10)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and PLATON (Spek, 2000)'
_computing_publication_material
'SHELXL97  and WordPerfect macro PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120.0(10)
_diffrn_measured_fraction_theta_full .969
_diffrn_measured_fraction_theta_max .944
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .060
_diffrn_reflns_av_sigmaI/netI    .066
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20548
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         27.4
_diffrn_reflns_theta_min         2.9
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .40
_exptl_absorpt_correction_T_max  .961
_exptl_absorpt_correction_T_min  .924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .10
_refine_diff_density_max         .32
_refine_diff_density_min         -.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          .073
_refine_ls_R_factor_gt           .042
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0481P)^2^+0.0093P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .102
_reflns_number_gt                4470
_reflns_number_total             6309
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6057.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1459.56(9)
_cod_original_formula_sum        'C18 H13 Cl1 N2 S1'
_cod_database_code               2200796
_cod_database_fobs_code          2200796