Addendum: Crystal Structure of Ethyl 3-(4-chlorobenzoyl)pyrrolo[1,2-c]quinazoline-1-carboxylate, a Pyrrolo[1,2-c]quinazoline Derivative [X-ray Structure Analysis Online, Vol. 25, p. 5 (2009)]
CAIRA, Mino R.; GEORGESCU, Emilian; GEORGESCU, Florentina; DUMITRASCU, Florea; X-ray Structure Analysis Online 25 (2009) 49–; doi:10.2116/xraystruct.25.49

data_1551793
_publ_section_title
;
 Addendum: Crystal Structure of Ethyl
 3-(4-chlorobenzoyl)pyrrolo[1,2-c]quinazoline-1-carboxylate, a
 Pyrrolo[1,2-c]quinazoline Derivative [X-ray Structure Analysis Online,
 Vol. 25, p. 5 (2009)]
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              49
_journal_paper_doi               10.2116/xraystruct.25.49
_journal_volume                  25
_journal_year                    2009
_chemical_formula_moiety         'C21 H15 Cl N2 O3'
_chemical_formula_sum            'C21 H15 Cl N2 O3'
_chemical_formula_weight         378.80
_chemical_melting_point          459.1(10)
_chemical_name_common            none
_chemical_name_systematic
; 
 '3-(4-chlorobenzoyl)-pyrrolo[1,2-c]quinazoline-1-carboxylate' 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.014(3)
_cell_angle_beta                 90.871(3)
_cell_angle_gamma                99.323(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1761(4)
_cell_length_b                   9.2255(4)
_cell_length_c                   11.5258(4)
_cell_measurement_reflns_used    4746
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.00
_cell_volume                     857.17(6)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT 2000'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius-Kappa CCD diffractometer'
_diffrn_measurement_method       'phi-scan 1.0-2.0 deg; omega-scan 2.0 deg'
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25082
_diffrn_reflns_theta_full        29.51
_diffrn_reflns_theta_max         29.51
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  0.9816
_exptl_absorpt_correction_T_min  0.9708
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'face-indexing (program X-Prep)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+0.2884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                3806
_reflns_number_total             4746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            25_49_1.cif
_cod_data_source_block           c:\dumi07\659bis\659biss
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '185-187C' was changed to '459.1(10)'
- it was converted from degrees Celsius(C) to Kelvins(K), the average
value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 6524 2018-11-02 12:15:13Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1551793