Synthesis and X-ray structure of stable 2H-isoindoles
Murashima, Takashi; Tamai, Ryuji; Nishi, Keiji; Nomura, Kentaroh; Fujita, Ken-ichi; Uno, Hidemitsu; Ono, Noboru; Journal of the Chemical Society, Perkin Transactions 1  (2000) 995–; doi:10.1039/a908641b

data_7213207
_publ_section_title
;
 Synthesis and X-ray structure of stable 2H-isoindoles
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              995
_journal_paper_doi               10.1039/a908641b
_journal_year                    2000
_chemical_formula_analytical     'C14.50 H14 Cl1 N3 O4 '
_chemical_formula_moiety         'C14 H13 N3 O4, 0.5(C1 H2 Cl2) '
_chemical_formula_sum            'C14.5 H14 Cl N3 O4'
_chemical_formula_weight         329.74
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.993(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5471(7)
_cell_length_b                   14.619(1)
_cell_length_c                   11.4954(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      23.15
_cell_volume                     1588.82(19)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_computing_structure_solution    'SIR97 '
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.00048
_diffrn_orient_matrix_UB_12      0.06554
_diffrn_orient_matrix_UB_13      -0.02500
_diffrn_orient_matrix_UB_21      0.01200
_diffrn_orient_matrix_UB_22      -0.01944
_diffrn_orient_matrix_UB_23      -0.08142
_diffrn_orient_matrix_UB_31      -0.10509
_diffrn_orient_matrix_UB_32      -0.00252
_diffrn_orient_matrix_UB_33      -0.02148
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.03717
_diffrn_reflns_av_sigmaI/netI    0.134
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2737
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         61.47
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0.11
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.340
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' Prismatic '
_exptl_crystal_F_000             684.00
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.896
_refine_ls_goodness_of_fit_ref   2.900
_refine_ls_hydrogen_treatment    ' placed at the calculated position '
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     212
_refine_ls_number_reflns         1384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w - 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0750
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                1384
_reflns_number_total             2570
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            a908641bsup1.cif
_cod_data_source_block           '_NCBP3_Cu_1997.09.08______'
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value ' psi-scan ' changed to
'psi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:
data name '_geom_bond_atom_site_label_D' replaced with
'_geom_hbond_atom_site_label_D' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_atom_site_label_H' replaced with
'_geom_hbond_atom_site_label_H' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_atom_site_label_a' replaced with
'_geom_hbond_atom_site_label_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_distance_DH' replaced with '_geom_hbond_distance_DH'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_HA' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_DA' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_angle_DHA' replaced with '_geom_hbond_angle_DHA' as
specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_site_symmetry_A' replaced with
'_geom_hbond_site_symmetry_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_original_cell_volume        1588.8(2)
_cod_original_sg_symbol_H-M      'P 21/a     '
_cod_original_formula_sum        'C14.50 H14 Cl1 N3 O4 '
_cod_database_code               7213207