#------------------------------------------------------------------------------ #$Date: 2025-08-23 00:36:08 +0100 (Sat, 23 Aug 2025) $ #$Revision: 301880 $ #$URL: svn://www.crystallography.net/cod/cif/8/10/08/8100836.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_8100836 loop_ _publ_author_name 'Ettorre, Alessandro' 'Sivestri, Romano' 'Artico, Marino' 'Massa, Silvio' 'La Colla, Paolo' _publ_section_title ; Crystal structure of 7-chloropyrrolo[1,2-b][1,2,5]benzothiadiazepin-10(11H)-one-5,5-dioxide, C~11~H~7~N~2~O~3~ClS ; _journal_issue 1 _journal_name_full 'Zeitschrift f\"ur Kristallographie - New Crystal Structures' _journal_page_first 57 _journal_page_last 58 _journal_paper_doi 10.1524/ncrs.2001.216.14.57 _journal_volume 216 _journal_year 2001 _chemical_formula_moiety 'C11 H7 N2 O3 Cl S' _chemical_formula_sum 'C11 H7 Cl N2 O3 S' _chemical_formula_weight 282.70 _chemical_name_systematic ; 8-chloro-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yab' _space_group_name_H-M_alt 'P 1 21/a 1' _cell_angle_alpha 90.00 _cell_angle_beta 93.69(1) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 7.066(9) _cell_length_b 21.069(5) _cell_length_c 7.663(1) _cell_measurement_temperature 293(2) _cell_volume 1138.5(3) _diffrn_ambient_temperature 293(2) _exptl_crystal_density_diffrn 1.649 _refine_ls_R_factor_obs 0.049 _refine_ls_wR_factor_obs 0.060 _cod_depositor_comments ; Correcting the space group by changing it from 'P 1 1 21/b' to 'P 1 21/a 1' after consulting the original publication. Antanas Vaitkus, 2018-01-28 The following automatic conversions were performed: '_geom_bond_publ_flag' value 'Y' changed to 'y' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (20 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_original_sg_symbol_H-M 'P 21/a' _cod_original_formula_sum 'C11 H7 N2 O3 Cl S' _cod_database_code 8100836 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,y+1/2,-z -x,-y,-z x+1/2,-y+1/2,z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cl1 0.0527(7) 0.0388(6) 0.0858(9) -0.0028(5) 0.0095(6) -0.0118(5) S1 0.0542(6) 0.0488(6) 0.0282(5) 0.0123(5) -0.0017(4) 0.0066(4) O1 0.081(2) 0.057(2) 0.046(2) 0.017(2) -0.015(2) 0.014(1) O2 0.068(2) 0.073(2) 0.037(2) 0.019(2) 0.011(1) 0.002(1) O3 0.064(2) 0.034(2) 0.076(2) 0.006(1) -0.026(2) 0.002(1) N1 0.043(2) 0.037(2) 0.043(2) 0.006(2) -0.013(2) 0.004(2) N2 0.043(2) 0.046(2) 0.041(2) 0.011(2) -0.011(2) -0.001(1) C1 0.032(2) 0.037(2) 0.054(3) 0.000(2) 0.010(2) -0.004(2) C2 0.036(2) 0.040(2) 0.043(2) 0.004(2) 0.006(2) 0.009(2) C3 0.034(2) 0.038(2) 0.031(2) 0.002(2) 0.004(2) 0.004(2) C4 0.033(2) 0.035(2) 0.035(2) 0.005(2) 0.003(2) 0.004(2) C5 0.039(2) 0.046(2) 0.031(2) 0.001(2) -0.000(2) 0.006(2) C6 0.040(2) 0.051(2) 0.043(2) -0.004(2) 0.003(2) -0.008(2) C7 0.047(2) 0.040(2) 0.039(2) 0.001(2) -0.007(2) 0.001(2) C8 0.041(2) 0.043(2) 0.044(2) 0.007(2) -0.007(2) -0.005(2) C9 0.051(3) 0.056(3) 0.066(3) -0.001(2) -0.009(2) -0.008(3) C10 0.042(3) 0.077(4) 0.080(4) 0.008(3) -0.018(2) -0.019(3) C11 0.052(3) 0.061(3) 0.053(3) 0.016(2) -0.018(2) -0.014(2) loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cl1 Cl 0.8844(2) 0.35273(5) 1.0738(2) 0.059(4) Uani 1 d . . . S1 S 0.7372(1) 0.16364(5) 0.6170(1) 0.043(2) Uani 1 d . . . O1 O 0.6456(4) 0.2153(1) 0.5258(4) 0.062(2) Uani 1 d . . . O2 O 0.8881(4) 0.1306(1) 0.5433(4) 0.059(1) Uani 1 d . . . O3 O 0.8148(4) -0.0222(1) 0.8522(4) 0.058(6) Uani 1 d . . . N1 N 0.8900(5) 0.0777(2) 0.9234(5) 0.039(1) Uani 1 d . . . N2 N 0.5689(4) 0.1111(1) 0.6532(4) 0.043(2) Uani 1 d . . . C1 C 0.8752(5) 0.2723(2) 1.0292(5) 0.041(4) Uani 1 d . . . C2 C 0.8079(5) 0.2522(2) 0.8662(5) 0.039(2) Uani 1 d . . . C3 C 0.8089(5) 0.1873(2) 0.8284(5) 0.034(3) Uani 1 d . . . C4 C 0.8719(5) 0.1429(2) 0.9557(5) 0.034(4) Uani 1 d . . . C5 C 0.9292(5) 0.1655(2) 1.1203(5) 0.038(2) Uani 1 d . . . C6 C 0.9327(5) 0.2291(2) 1.1589(6) 0.044(2) Uani 1 d . . . C7 C 0.7759(6) 0.0344(2) 0.8401(5) 0.042(5) Uani 1 d . . . C8 C 0.6001(5) 0.0535(2) 0.7399(5) 0.042(3) Uani 1 d . . . C9 C 0.4376(7) 0.0197(2) 0.7206(7) 0.057(4) Uani 1 d . . . C10 C 0.3028(7) 0.0565(3) 0.6200(7) 0.066(2) Uani 1 d . . . C11 C 0.3848(6) 0.1113(2) 0.5788(6) 0.055(3) Uani 1 d . . . H1 H 0.765(5) 0.280(2) 0.785(5) 0.047 Uiso 1 calc R . . H2 H 0.965(5) 0.135(2) 1.204(6) 0.046 Uiso 1 calc R . . H3 H 0.973(5) 0.244(2) 1.281(5) 0.053 Uiso 1 calc R . . H4 H 0.173(6) 0.045(2) 0.577(6) 0.080 Uiso 1 calc R . . H5 H 0.345(7) 0.147(2) 0.526(7) 0.067 Uiso 1 calc R . . H6 H 0.419(6) -0.019(2) 0.770(6) 0.070 Uiso 1 calc R . . H7 H 0.966(6) 0.064(2) 0.972(6) 0.050 Uiso 1 calc R . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cl1 C1 1.729(4) . y S1 O1 1.426(3) . y S1 O2 1.420(3) . y S1 N2 1.660(3) . y S1 C3 1.739(4) . y O3 C7 1.225(4) . y N1 C4 1.402(5) . y N1 C7 1.351(5) . y N2 C8 1.394(5) . y N2 C11 1.387(5) . y C1 C2 1.375(5) . y C1 C6 1.389(6) . y C2 C3 1.398(5) . y C3 C4 1.403(5) . y C4 C5 1.384(5) . y C5 C6 1.372(6) . y C7 C8 1.474(5) . y C8 C9 1.352(6) . y C9 C10 1.416(6) . y C10 C11 1.339(7) . y loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 410724 2 PubChem 467382